4H-1,2,4-Triazol-4-amine, 3-[(1H-benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-
Basic information
- CAS
116859-52-0- Standard SMILES
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1- InChIKey
XEAGFAQGIYVRNJ-UHFFFAOYSA-N- Molecular formula
- C16H13ClN6S
- Average molar mass
- 356.8 g/mol
- Monoisotopic mass
- 356.0610933
Names & identifiers
- Preferred name
- 4H-1,2,4-Triazol-4-amine, 3-[(1H-benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-
- IUPAC
- 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
Names & synonyms
116859-52-04H-1,2,4-Triazol-4-amine, 3-[(1H-benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-CHEMBL2273060DTXSID401134210AKOS002211238ST501320263-(benzimidazol-2-ylmethylthio)-5-(4-chlorophenyl)-1,2,4-triazole-4-ylamine3-[(1H-Benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine3-{[(1H-Benzimidazol-2-yl)methyl]sulfanyl}-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine
Database identifiers
- CAS
116859-52-0- PubChem CID
- 10247716
- DTXSID
DTXSID401134210- ChEMBL
CHEMBL2273060- Nikkaji
- J549.796E
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 421
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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