4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C28H29N5O3S — CID 5178185

About 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5178185) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 5178185
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H29N5O3S/c1-3-4-7-21-9-11-23(12-10-21)27(34)29-18-26-30-31-28(37-19-22-8-5-6-20(2)17-22)32(26)24-13-15-25(16-14-24)33(35)36/h5-6,8-17H,3-4,7,18-19H2,1-2H3,(H,29,34)
• InChIKey: MIYHWPXAXKGFLK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	6.05
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 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 5178185) is 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is MIYHWPXAXKGFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-4-7-21-9-11-23(12-10-21)27(34)29-18-26-30-31-28(37-19-22-8-5-6-20(2)17-22)32(26)24-13-15-25(16-14-24)33(35)36/h5-6,8-17H,3-4,7,18-19H2,1-2H3,(H,29,34).

What are the key properties of 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 515.64 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5178185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).