N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C27H25FN4OS — CID 112784442

About N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 112784442) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 112784442
• Molecular Formula: C27H25FN4OS
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1F
• InChI: InChI=1S/C27H25FN4OS/c1-3-18-32-26(22-16-10-11-17-23(22)28)29-30-27(32)34-19-24(33)31(2)25(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h3-17,25H,1,18-19H2,2H3
• InChIKey: OFAQKCWMCAFEEY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 112784442) is N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1F.

What is the InChIKey of N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

The InChIKey is OFAQKCWMCAFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-3-18-32-26(22-16-10-11-17-23(22)28)29-30-27(32)34-19-24(33)31(2)25(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h3-17,25H,1,18-19H2,2H3.

What are the key properties of N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?

N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 472.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 112784442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).