1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea

C24H20Cl2N6O4S — CID 3989437

About 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 3989437) has the molecular formula C24H20Cl2N6O4S and a molecular weight of 559.44 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
• PubChem CID: 3989437
• Molecular Formula: C24H20Cl2N6O4S
• Molecular Weight: 559.44 g/mol
• Exact Mass: 558.06
• IUPAC Name: 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
• SMILES: COc1cccc(CSc2nnc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2cc(Cl)ccc2Cl)c1
• InChI: InChI=1S/C24H20Cl2N6O4S/c1-36-19-4-2-3-15(11-19)14-37-24-30-29-22(31(24)21-12-16(25)5-10-20(21)26)13-27-23(33)28-17-6-8-18(9-7-17)32(34)35/h2-12H,13-14H2,1H3,(H2,27,28,33)
• InChIKey: WRBRDUFSQFBZOQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea?

The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea (CID 3989437) is 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea.

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

The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2cc(Cl)ccc2Cl)c1.

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

The InChIKey is WRBRDUFSQFBZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O4S/c1-36-19-4-2-3-15(11-19)14-37-24-30-29-22(31(24)21-12-16(25)5-10-20(21)26)13-27-23(33)28-17-6-8-18(9-7-17)32(34)35/h2-12H,13-14H2,1H3,(H2,27,28,33).

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

1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 559.44 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3989437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).