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

C26H26N6O3S — CID 4692714

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 4692714) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 4692714
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
• SMILES: CC(C)c1ccc(NC(=O)NCc2nnc(SCc3ccccc3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H26N6O3S/c1-18(2)20-8-10-21(11-9-20)28-25(33)27-16-24-29-30-26(36-17-19-6-4-3-5-7-19)31(24)22-12-14-23(15-13-22)32(34)35/h3-15,18H,16-17H2,1-2H3,(H2,27,28,33)
• InChIKey: LLFLXYKYMIBFGQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.91
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-propan-2-ylphenyl)urea?

The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (CID 4692714) is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(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-propan-2-ylphenyl)urea?

The InChIKey is LLFLXYKYMIBFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-18(2)20-8-10-21(11-9-20)28-25(33)27-16-24-29-30-26(36-17-19-6-4-3-5-7-19)31(24)22-12-14-23(15-13-22)32(34)35/h3-15,18H,16-17H2,1-2H3,(H2,27,28,33).

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 502.60 g/mol, XLogP of 5.91, 9 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-propan-2-ylphenyl)urea is sourced from PubChem (CID 4692714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).