N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C25H29ClN4O2S — CID 4059047

About N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4059047) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 4059047
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CC(=O)NCCCc1nnc(SCC(=O)c2ccc(CC(C)C)cc2)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H29ClN4O2S/c1-17(2)14-19-9-11-20(12-10-19)23(32)16-33-25-29-28-24(8-5-13-27-18(3)31)30(25)22-7-4-6-21(26)15-22/h4,6-7,9-12,15,17H,5,8,13-14,16H2,1-3H3,(H,27,31)
• InChIKey: QASWBVJUJGVJCB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.16
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 N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4059047) is N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(CC(C)C)cc2)n1-c1cccc(Cl)c1.

What is the InChIKey of N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is QASWBVJUJGVJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-17(2)14-19-9-11-20(12-10-19)23(32)16-33-25-29-28-24(8-5-13-27-18(3)31)30(25)22-7-4-6-21(26)15-22/h4,6-7,9-12,15,17H,5,8,13-14,16H2,1-3H3,(H,27,31).

What are the key properties of N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 485.05 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4059047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).