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

C27H25FN4O2S — CID 83284736

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

N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83284736) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• PubChem CID: 83284736
• Molecular Formula: C27H25FN4O2S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
• SMILES: C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1cccc(OC)c1
• InChI: InChI=1S/C27H25FN4O2S/c1-3-15-32-25(20-8-6-9-23(16-20)34-2)30-31-27(32)35-18-21-7-4-5-10-24(21)26(33)29-17-19-11-13-22(28)14-12-19/h3-14,16H,1,15,17-18H2,2H3,(H,29,33)
• InChIKey: OLKCIULTFMDKNL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83284736) is N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1cccc(OC)c1.

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

The InChIKey is OLKCIULTFMDKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-3-15-32-25(20-8-6-9-23(16-20)34-2)30-31-27(32)35-18-21-7-4-5-10-24(21)26(33)29-17-19-11-13-22(28)14-12-19/h3-14,16H,1,15,17-18H2,2H3,(H,29,33).

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

N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83284736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).