N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C27H25FN4OS — CID 91635349

About N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 91635349) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 91635349
• Molecular Formula: C27H25FN4OS
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1ccc(C)cc1
• InChI: InChI=1S/C27H25FN4OS/c1-3-16-32-25(21-12-8-19(2)9-13-21)30-31-27(32)34-18-22-6-4-5-7-24(22)26(33)29-17-20-10-14-23(28)15-11-20/h3-15H,1,16-18H2,2H3,(H,29,33)
• InChIKey: VPKCNHDLYXGBIH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• 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	5.80
H-Bond Donors ≤ 5	1
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-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 91635349) is N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1ccc(C)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

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

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 91635349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).