3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
Basic information
- CAS
81678-27-5- Standard SMILES
Cn1cnnc1SCc1ccccc1- InChIKey
RJHHDTWFWCTHLK-UHFFFAOYSA-N- Molecular formula
- C10H11N3S
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.06736854
Names & identifiers
- Preferred name
- 3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
- IUPAC
- 3-benzylsulfanyl-4-methyl-1,2,4-triazole
- English name
- 4H-1,2,4-Triazole, 4-methyl-3-[(phenylmethyl)thio]-
- Molecular formula
- C10H11N3S
- Molecular weight
- 205.28
Names & synonyms
3-(benzylthio)-4-methyl-4H-1,2,4-triazole3-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazole3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole3-BENZYLSULFANYL-4-METHYL-4H-(1,2,4)TRIAZOLE3-benzylsulfanyl-4-methyl-1,2,4-triazoleCBMicro_000297Cambridge id 5374082MLS000532515CHEMBL1328186SCHEMBL22945007BDBM17872HMS2189I08
Show more names
4H-1,2,4-Triazole, 4-methyl-3-[(phenylmethyl)thio]-
MCB 2720SMSF0005750AKOS008352092CB01476SMR000137454BIM-0000072.P001ST505625484-methyl-3-(phenylmethylthio)-1,2,4-triazole
Database identifiers
- CAS
81678-27-5- PubChem CID
- 780423
- ChEMBL
CHEMBL1328186- EC Number
- 167-815-2
- Nikkaji
- J1.943.897J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 79 · 79-82 °C(Solv: toluene (108-88-3))
- Boiling point
- 379.1 · 379.1±35.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 1.85 · 1.85±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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