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

C23H27N5O3S — CID 4317381

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

N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 4317381) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 4317381
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: CCC(C)NC(=O)CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C23H27N5O3S/c1-3-17(2)24-21(29)11-7-8-16-32-23-26-25-22(27(23)19-9-5-4-6-10-19)18-12-14-20(15-13-18)28(30)31/h4-6,9-10,12-15,17H,3,7-8,11,16H2,1-2H3,(H,24,29)
• InChIKey: CUBIKUVTPLAJGE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.02
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-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 4317381) is N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

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

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

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

The InChIKey is CUBIKUVTPLAJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-3-17(2)24-21(29)11-7-8-16-32-23-26-25-22(27(23)19-9-5-4-6-10-19)18-12-14-20(15-13-18)28(30)31/h4-6,9-10,12-15,17H,3,7-8,11,16H2,1-2H3,(H,24,29).

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

N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 453.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 4317381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).