2-[(4-Benzylpiperidin-1-ium-1-yl)methyl]-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole-3-thione
Basic information
- CAS
6830-91-7- Standard SMILES
S=c1n(C[NH+]2CCC(Cc3ccccc3)CC2)nc(-c2ccccc2Cl)n1-c1ccccc1- InChIKey
NFGMAHIQRIBJJG-UHFFFAOYSA-O- Molecular formula
- C27H28ClN4S+
- Average molar mass
- 476.1 g/mol
- Monoisotopic mass
- 475.1723208
Names & identifiers
- Preferred name
- 2-[(4-Benzylpiperidin-1-ium-1-yl)methyl]-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole-3-thione
- IUPAC
- 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole-3-thione
Names & synonyms
6830-91-72-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole-3-thioneDTXSID604105204-Benzyl-1-{[3-(2-chlorophenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperidin-1-ium
Database identifiers
- CAS
6830-91-7- PubChem CID
- 5214737
- DTXSID
DTXSID60410520
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 1
- Complexity
- 680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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