2-Thiobenzyl-5-Me-1,3,4-triazole
Basic information
- Standard SMILES
Cc1nc(SCc2ccccc2)n[nH]1- InChIKey
VTZCBPXYGXVXMP-UHFFFAOYSA-N- Molecular formula
- C10H11N3S
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.06736854
Names & identifiers
- Preferred name
- 2-Thiobenzyl-5-Me-1,3,4-triazole
- IUPAC
- 3-benzylsulfanyl-5-methyl-1H-1,2,4-triazole
Names & synonyms
DTXSID308759202-Thiobenzyl-5-Me-1,3,4-triazoleRefChem:267299DTXCID701014037NOCAS_8759203-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazole3-(benzylthio)-5-methyl-4h-1,2,4-triazoleCambridge id 62530943-Benzylsulfanyl-5-methyl-4H-[1,2,4]triazole3-(benzylsulfanyl)-5-methyl-1H-1,2,4-triazoleMLS001211090SCHEMBL6408107
Show more names
CHEMBL1416558SCHEMBL27898188VTZCBPXYGXVXMP-UHFFFAOYSA-NHMS1586M12HMS2829G18STK118683AKOS000505307CCG-107996
Database identifiers
- PubChem CID
- 703379
- DTXSID
DTXSID30875920- ChEMBL
CHEMBL1416558
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
Solubility14.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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