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

C24H28Cl2N4OS — CID 42742506

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

N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 42742506) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42742506
• Molecular Formula: C24H28Cl2N4OS
• Molecular Weight: 491.49 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: CCCCNC(=O)CCCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H28Cl2N4OS/c1-3-4-14-27-22(31)7-5-6-15-32-24-29-28-23(18-10-8-17(2)9-11-18)30(24)19-12-13-20(25)21(26)16-19/h8-13,16H,3-7,14-15H2,1-2H3,(H,27,31)
• InChIKey: UXQOJGOTEDLLAR-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 42742506) is N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

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

The canonical SMILES for N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is CCCCNC(=O)CCCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is UXQOJGOTEDLLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-3-4-14-27-22(31)7-5-6-15-32-24-29-28-23(18-10-8-17(2)9-11-18)30(24)19-12-13-20(25)21(26)16-19/h8-13,16H,3-7,14-15H2,1-2H3,(H,27,31).

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

N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 491.49 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42742506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).