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

C23H19ClN6O3S — CID 42746887

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea (PubChem CID 42746887) has the molecular formula C23H19ClN6O3S and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
• PubChem CID: 42746887
• Molecular Formula: C23H19ClN6O3S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.09
• IUPAC Name: 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
• SMILES: O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1
• InChI: InChI=1S/C23H19ClN6O3S/c24-17-7-4-8-18(13-17)26-22(31)25-14-21-27-28-23(34-15-16-5-2-1-3-6-16)29(21)19-9-11-20(12-10-19)30(32)33/h1-13H,14-15H2,(H2,25,26,31)
• InChIKey: DCVHSNLXWRUHIW-UHFFFAOYSA-N
• XLogP: 5.44
• 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	494.96
LogP ≤ 5	5.44
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-(3-chlorophenyl)urea?

The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea (CID 42746887) is 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea.

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

The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea is O=C(NCc1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1.

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

The InChIKey is DCVHSNLXWRUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S/c24-17-7-4-8-18(13-17)26-22(31)25-14-21-27-28-23(34-15-16-5-2-1-3-6-16)29(21)19-9-11-20(12-10-19)30(32)33/h1-13H,14-15H2,(H2,25,26,31).

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

1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea has a molecular weight of 494.96 g/mol, XLogP of 5.44, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 42746887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).