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

C24H20Cl2N6O3S — CID 4317911

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

1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 4317911) has the molecular formula C24H20Cl2N6O3S and a molecular weight of 543.44 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea
• PubChem CID: 4317911
• Molecular Formula: C24H20Cl2N6O3S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.07
• IUPAC Name: 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea
• SMILES: CC(NC(=O)Nc1ccc(Cl)cc1Cl)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H20Cl2N6O3S/c1-15(27-23(33)28-21-12-7-17(25)13-20(21)26)22-29-30-24(36-14-16-5-3-2-4-6-16)31(22)18-8-10-19(11-9-18)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33)
• InChIKey: ZZMKJBCEUOWYJT-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	6.66
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-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea?

The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea (CID 4317911) is 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea.

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

The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea is CC(NC(=O)Nc1ccc(Cl)cc1Cl)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ZZMKJBCEUOWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O3S/c1-15(27-23(33)28-21-12-7-17(25)13-20(21)26)22-29-30-24(36-14-16-5-3-2-4-6-16)31(22)18-8-10-19(11-9-18)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33).

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

1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 543.44 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 4317911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).