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

C30H33N5O3S — CID 3964962

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

4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3964962) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 3964962
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H33N5O3S/c1-3-4-5-6-9-23-11-13-25(14-12-23)29(36)31-20-28-32-33-30(39-21-24-10-7-8-22(2)19-24)34(28)26-15-17-27(18-16-26)35(37)38/h7-8,10-19H,3-6,9,20-21H2,1-2H3,(H,31,36)
• InChIKey: GTPNHRVJZKXFHF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.83
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 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 3964962) is 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCCCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is GTPNHRVJZKXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-3-4-5-6-9-23-11-13-25(14-12-23)29(36)31-20-28-32-33-30(39-21-24-10-7-8-22(2)19-24)34(28)26-15-17-27(18-16-26)35(37)38/h7-8,10-19H,3-6,9,20-21H2,1-2H3,(H,31,36).

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

4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).