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

C33H31N5O3S — CID 3996076

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

N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 3996076) has the molecular formula C33H31N5O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 3996076
• Molecular Formula: C33H31N5O3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: O=C(CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H31N5O3S/c39-31(34-30(26-14-6-2-7-15-26)24-25-12-4-1-5-13-25)18-10-11-23-42-33-36-35-32(37(33)28-16-8-3-9-17-28)27-19-21-29(22-20-27)38(40)41/h1-9,12-17,19-22,30H,10-11,18,23-24H2,(H,34,39)
• InChIKey: ORFHKBKWOGBMQH-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	7.21
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-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 3996076) is N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

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

The canonical SMILES for N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is O=C(CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)NC(Cc1ccccc1)c1ccccc1.

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

The InChIKey is ORFHKBKWOGBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3S/c39-31(34-30(26-14-6-2-7-15-26)24-25-12-4-1-5-13-25)18-10-11-23-42-33-36-35-32(37(33)28-16-8-3-9-17-28)27-19-21-29(22-20-27)38(40)41/h1-9,12-17,19-22,30H,10-11,18,23-24H2,(H,34,39).

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

N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 577.71 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 3996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).