CAS No.: 135319-73-2 — 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole (氟环唑)

1. Primary Information

English name:	1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
CAS No.:	135319-73-2
Molecular formula:	C₁₇H₁₃ClFN₃O
Molecular weight:	329.8 g/mol
SMILES:	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
Structural class:
Other identifiers:	(2RS,35R) 1-(3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl)-1H-1,2,4-triazole epoxiconazol epoxiconazole epoxyconazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	104	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetonitrile	104	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 39 0 1 0 0 0 0 0999 V2000 -2.4998 -1.1408 2.5428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 4.5920 -0.1098 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -1.7282 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.2158 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.1177 0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.2325 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.0184 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8203 -1.8371 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5788 -1.5887 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 0.4692 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -1.2213 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 1.2230 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 1.1082 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -0.8699 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -0.9839 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 2.6157 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.5008 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -1.8805 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -0.2926 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.4065 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 3.2546 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.0610 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.1684 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -2.8007 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -2.6864 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.2748 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.7404 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 0.5425 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -1.2492 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 3.2027 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 2.9987 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -2.7960 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 -0.0174 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -0.2273 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 0.3882 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 0.5943 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

4.2 InChI

InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

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)

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)