5-Anilino-1,2,3,4-thiatriazole

HCID 83115CAS 13078-30-3

Substructure search Find similar structures

Basic information

Standard SMILES: c1ccc(Nc2nnns2)cc1
InChIKey: WBIAWXNTQCZGMO-UHFFFAOYSA-N
Molecular formula: C7H6N4S
Average molar mass: 178.22 g/mol
Monoisotopic mass: 178.03131719

Names & identifiers

Preferred name: 5-Anilino-1,2,3,4-thiatriazole
IUPAC: N-phenylthiatriazol-5-amine
English name: 5-ANILINO-1,2,3,4-THIATRIAZOLE
Molecular formula: C7H6N4S
Molecular weight: 178.21

Names & synonyms

N-Phenyl-1,2,3,4-thiatriazol-5-amine5-Anilino-1,2,3,4-thiatriazole5-(Phenylamino)thiatriazole1,2,3,4-Thiatriazol-5-amine, N-phenyl-1,2,3,4-Thiatriazole, 5-anilino-5-(Phenylamino)-1,2,3,4-thiatriazole9KA7V67JKLNSC 44915NSC-44915UNII-9KA7V67JKLDTXSID00156738RefChem:102017

Show more names

5-Phenylamino-1,2,3,4-thiatriazolephenyl-[1,2,3,4]thiatriazol-5-yl-amine1,2,3,4-Thiatriazole, 5-anilino- (8ci)1-PHENYL-5-MERCAPTO TETRAZOLE(PMT),99+%

DTXCID40792291,2,3,4-Thiatriazole, 5-anilino-(8CI)683-014-5WBIAWXNTQCZGMO-UHFFFAOYSA-N13078-30-3N-phenylthiatriazol-5-amineNSC449155-phenylaminothiatriazole

Database identifiers

CAS: 13078-30-3
PubChem CID: 83115
DTXSID: DTXSID00156738
UNII: 9KA7V67JKL
EC Number: 683-014-5
Nikkaji: J124.141I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 142 · 142-143 °C (decomp)
Boiling point: 299.6 · 299.6±23.0 °C(Predicted)
Density: 1.429 · 1.429±0.06 g/cm3(Predicted)
pka: -1.81 · -1.81±0.38(Predicted)
EWG's Food Scores: 1 · 1
FDA UNII: 9 KA7V67JKL · 9KA7V67JKL
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P