CAS No.: 76738-62-0 — (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (多效唑)

1. Primary Information

English name:	(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CAS No.:	76738-62-0
Molecular formula:	C₁₅H₂₀ClN₃O
Molecular weight:	293.79 g/mol
SMILES:	CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
Structural class:
Other identifiers:	1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol paclobutrazol paclobutrazol, (R,S)-(+-)-isomer paclobutrazol, (R,S)-isomer paclobutrazol, (R-(R,R))-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥95%	288	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in methanol	166	-20℃，避光	in stock	-
Kehua Intelligence	100g	高纯，95%	64	2-8℃	in stock	-
Kehua Intelligence	500g	高纯，95%	224	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 40 41 0 1 0 0 0 0 0999 V2000 5.6721 0.8567 -0.4973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.0905 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -1.4370 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -2.1151 1.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -3.2866 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 1.2635 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -0.0996 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0200 -0.0581 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1977 0.8897 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 2.0100 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 1.0018 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.1780 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.8803 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.0996 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -0.0233 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.7766 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -3.2499 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.0308 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 1.7689 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 0.8653 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.4614 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 0.2483 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 1.9249 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 0.6034 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 1.4081 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 2.2582 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 2.9519 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 0.5768 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 0.3145 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 1.9322 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 2.5722 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 1.6572 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 3.0543 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -1.9658 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.7167 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -0.7105 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.4819 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -4.0760 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 -0.7370 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 2.4725 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

4.2 InChI

InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1

4.3 InChIKey

RMOGWMIKYWRTKW-KGLIPLIRSA-N

4.4 Canonical SMILES

CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

4.5 Isomeric SMILES

CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)