CAS No.: 341944-06-7 — 3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine (3-[(2-CHLOROBENZYL)SULFANYL]-1H-1,2,4-TRIAZOL-5-YLAMINE)

1. Primary Information

English name:	3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CAS No.:	341944-06-7
Molecular formula:	C₉H₉ClN₄S
Molecular weight:	240.71 g/mol
SMILES:	C1=CC=C(C(=C1)CSC2=NNC(=N2)N)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	240	RT，避光，氮气保存	in stock	-
Kehua Intelligence	10mg	98%	400	RT，避光，氮气保存	in stock	-
Kehua Intelligence	25mg	98%	640	RT，避光，氮气保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 25 0 0 0 0 0 0 0999 V2000 -1.8561 -2.5150 -0.1103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 0.3166 -1.1459 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 0.1382 -0.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -0.0075 0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.2875 -1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.2028 1.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 0.1827 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 0.1147 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -0.9586 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 1.4272 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -0.8553 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 1.5306 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 0.1889 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 0.3892 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.0364 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 0.9144 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 -0.8156 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 2.3266 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -1.7350 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 2.4995 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 0.4699 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 0.1664 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.2038 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -0.3356 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 13 2 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

4.2 InChI

InChI=1S/C9H9ClN4S/c10-7-4-2-1-3-6(7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)

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)