N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C25H31N5O3S — CID 42742379

About N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 42742379) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42742379
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: CCCCCCNC(=O)CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C25H31N5O3S/c1-2-3-4-9-18-26-23(31)13-8-10-19-34-25-28-27-24(29(25)21-11-6-5-7-12-21)20-14-16-22(17-15-20)30(32)33/h5-7,11-12,14-17H,2-4,8-10,13,18-19H2,1H3,(H,26,31)
• InChIKey: WMKBDESMVJFGEH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 42742379) is N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is CCCCCCNC(=O)CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

What is the InChIKey of N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The InChIKey is WMKBDESMVJFGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-2-3-4-9-18-26-23(31)13-8-10-19-34-25-28-27-24(29(25)21-11-6-5-7-12-21)20-14-16-22(17-15-20)30(32)33/h5-7,11-12,14-17H,2-4,8-10,13,18-19H2,1H3,(H,26,31).

What are the key properties of N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 481.62 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42742379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).