CAS 3922-47-2 5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine (HCID 737272)

Substructure search Find similar structures

Basic information

CAS: 3922-47-2
Standard SMILES: Nc1nc(SCc2ccccc2)n[nH]1
InChIKey: NQJATJCXKYZVEL-UHFFFAOYSA-N
Molecular formula: C9H10N4S
Average molar mass: 206.27 g/mol
Monoisotopic mass: 206.06261751

Names & identifiers

Preferred name: 5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
IUPAC: 3-benzylsulfanyl-1H-1,2,4-triazol-5-amine
English name: 3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-ylamine
Molecular formula: C9H10N4S
Molecular weight: 206.27

Names & synonyms

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amineRefChem:530787841-984-93922-47-23-(Benzylsulfanyl)-1H-1,2,4-triazol-5-ylamine3-(benzylthio)-1H-1,2,4-triazol-5-amine3-benzylsulfanyl-1H-1,2,4-triazol-5-amine3-(benzylsulfanyl)-1H-1,2,4-triazol-5-amineMFCD00141524Maybridge3_0068061H-1,2,4-triazol-5-amine, 3-[(phenylmethyl)thio]-5-amino-3-benzylthio-1H-1,2,4-triazole

Show more names

ASISCHEM C662955-(benzylthio)-4H-1,2,4-triazol-3-amine5-(Benzyl)thio-1H-1,2,4-triazol-3-ylamine[5-(benzylthio)-2H-1,2,4-triazol-3-yl]amine5-(Benzylsulfonyl)-4H-1,2,4-triazol-3-amine5-Benzylsulfanyl-2H-[1,2,4]triazol-3-ylamine5-(phenylmethylthio)-2H-1,2,4-triazol-3-amine

MLS000767427SCHEMBL3274558SCHEMBL6207563CHEMBL1313880SCHEMBL14027197BDBM17870DTXSID70353217HMS1450F08

Database identifiers

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 92.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

Solubility18.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 96 · 96-98°C
storage temp.: 2 · 2-8°C, protect from light, stored under nitrogen
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36/37/39
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501