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

C24H22N6O3S — CID 42746889

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 42746889) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
• PubChem CID: 42746889
• Molecular Formula: C24H22N6O3S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.15
• IUPAC Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C24H22N6O3S/c1-17-7-9-19(10-8-17)26-23(31)25-15-22-27-28-24(34-16-18-5-3-2-4-6-18)29(22)20-11-13-21(14-12-20)30(32)33/h2-14H,15-16H2,1H3,(H2,25,26,31)
• InChIKey: NHDZSBCXYQOXTJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea (CID 42746889) is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is NHDZSBCXYQOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-17-7-9-19(10-8-17)26-23(31)25-15-22-27-28-24(34-16-18-5-3-2-4-6-18)29(22)20-11-13-21(14-12-20)30(32)33/h2-14H,15-16H2,1H3,(H2,25,26,31).

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 474.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 42746889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).