N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide

C26H25N5O3S — CID 42746236

About N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (PubChem CID 42746236) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
• PubChem CID: 42746236
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
• InChI: InChI=1S/C26H25N5O3S/c1-2-23(20-11-7-4-8-12-20)25(32)27-17-24-28-29-26(35-18-19-9-5-3-6-10-19)30(24)21-13-15-22(16-14-21)31(33)34/h3-16,23H,2,17-18H2,1H3,(H,27,32)
• InChIKey: FOLWZAARHAYWFU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?

The IUPAC name of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (CID 42746236) is N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.

What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?

The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide is CCC(C(=O)NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)c1ccccc1.

What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?

The InChIKey is FOLWZAARHAYWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-2-23(20-11-7-4-8-12-20)25(32)27-17-24-28-29-26(35-18-19-9-5-3-6-10-19)30(24)21-13-15-22(16-14-21)31(33)34/h3-16,23H,2,17-18H2,1H3,(H,27,32).

What are the key properties of N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide has a molecular weight of 487.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 42746236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).