4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide

C24H22ClN5OS — CID 5104238

About 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 5104238) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide
• PubChem CID: 5104238
• Molecular Formula: C24H22ClN5OS
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.12
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide
• SMILES: O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C24H22ClN5OS/c25-21-10-5-4-9-20(21)23-28-29-24(30(23)19-7-2-1-3-8-19)32-16-6-11-22(31)27-17-18-12-14-26-15-13-18/h1-5,7-10,12-15H,6,11,16-17H2,(H,27,31)
• InChIKey: NFFZQIFNLYVDFB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide?

The IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide (CID 5104238) is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide.

What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide?

The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide is O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)NCc1ccncc1.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide?

The InChIKey is NFFZQIFNLYVDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c25-21-10-5-4-9-20(21)23-28-29-24(30(23)19-7-2-1-3-8-19)32-16-6-11-22(31)27-17-18-12-14-26-15-13-18/h1-5,7-10,12-15H,6,11,16-17H2,(H,27,31).

What are the key properties of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide?

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 463.99 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 5104238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).