N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C24H30N4O2S — CID 42730850

About N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42730850) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 42730850
• Molecular Formula: C24H30N4O2S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: CCCCNC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C24H30N4O2S/c1-4-5-16-25-22(29)7-6-17-31-24-27-26-23(19-10-8-18(2)9-11-19)28(24)20-12-14-21(30-3)15-13-20/h8-15H,4-7,16-17H2,1-3H3,(H,25,29)
• InChIKey: PRYLRGNZYGIOAI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.04
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-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42730850) is N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCCCNC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1.

What is the InChIKey of N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The InChIKey is PRYLRGNZYGIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-5-16-25-22(29)7-6-17-31-24-27-26-23(19-10-8-18(2)9-11-19)28(24)20-12-14-21(30-3)15-13-20/h8-15H,4-7,16-17H2,1-3H3,(H,25,29).

What are the key properties of N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 438.60 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42730850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).