diphenyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
6596-82-3- Standard SMILES
S=c1[nH]nc(-c2ccccc2)n1-c1ccccc1- InChIKey
QGTQPTZBBLHLBV-UHFFFAOYSA-N- Molecular formula
- C14H11N3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.06736854
Names & identifiers
- Preferred name
- diphenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3,4-diphenyl-1H-1,2,4-triazole-5-thione
- English name
- 4,5-Diphenyl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C14H11N3S
- Molecular weight
- 253.32
Names & synonyms
diphenyl-4H-1,2,4-triazole-3-thiolRefChem:588877890-230-54,5-diphenyl-4H-1,2,4-triazole-3-thiol6596-82-3MFCD006177633,4-diphenyl-1H-1,2,4-triazole-5-thionediphenyltriazolethiol4,5-diphenyl-1,2,4-triazole-3-thiol4,5-diphenyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneCHEMBL21532874H-1,2,4-triazole-3-thiol, 4,5-diphenyl-
Show more names
BUTTPARK 41\07-14AKOS BBS-00003284CHEMBRDG-BB 55619244,5-di(phenyl)-2H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4,5-diphenyl-
ZINC2390094,5-Diphenyl-2,4-dihydro-[1,2,4]triazole-3-thioneSc1nnc(n1c1ccccc1)c1ccccc1orb3022556SCHEMBL1104395SCHEMBL7072642DIPHENYL124TRIAZOLE3THIOLJS-135C
Database identifiers
- CAS
6596-82-3- PubChem CID
- 677540
- ChEMBL
CHEMBL2153287- EC Number
- 890-230-5
- Nikkaji
- J1.196.063D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 287 °C · 287 °C
- Boiling point
- 367.9 · 367.9±25.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 5.25 · 5.25±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 271 · P271-P260-P280
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P271-P260-P280
Chemistry & industry
Applications
Uses4,5-Diphenyl-4H-1,2,4-triazole-3-thiol can be used to inhibit thymidine phosphorylase as a future anti-tumor drug.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…