1-{[5-(anilinomethyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetone
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Basic information
- CAS
944775-81-9- Standard SMILES
CC(=O)CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1- InChIKey
PTXQZEFGGCJOQC-UHFFFAOYSA-N- Molecular formula
- C18H17ClN4OS
- Average molar mass
- 372.9 g/mol
- Monoisotopic mass
- 372.08116
Names & identifiers
- Preferred name
- 1-{[5-(anilinomethyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetone
- IUPAC
- 1-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
- English name
- 1-{[5-(anilinomethyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetone
- Molecular formula
- C18H17ClN4OS
- Molecular weight
- 372.87178
Names & synonyms
1-{[5-(anilinomethyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetoneAO-476/434071731-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
Database identifiers
- CAS
944775-81-9- PubChem CID
- 16069923
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 427
Related reactions
0 records
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Compound notes
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