N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

C26H21FN4O2S — CID 112772964

About N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide

N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (PubChem CID 112772964) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
• PubChem CID: 112772964
• Molecular Formula: C26H21FN4O2S
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
• SMILES: C=CCn1c(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccccc1F
• InChI: InChI=1S/C26H21FN4O2S/c1-2-16-31-24(21-10-6-7-11-22(21)27)29-30-26(31)34-17-23(32)18-12-14-20(15-13-18)28-25(33)19-8-4-3-5-9-19/h2-15H,1,16-17H2,(H,28,33)
• InChIKey: MZISSUOTTRCXCP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
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-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide?

The IUPAC name of N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide (CID 112772964) is N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is C=CCn1c(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccccc1F.

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

The InChIKey is MZISSUOTTRCXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-2-16-31-24(21-10-6-7-11-22(21)27)29-30-26(31)34-17-23(32)18-12-14-20(15-13-18)28-25(33)19-8-4-3-5-9-19/h2-15H,1,16-17H2,(H,28,33).

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

N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide is sourced from PubChem (CID 112772964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).