1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C25H20Cl2F3N5OS — CID 3637598

About 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3637598) has the molecular formula C25H20Cl2F3N5OS and a molecular weight of 566.44 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 3637598
• Molecular Formula: C25H20Cl2F3N5OS
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.07
• IUPAC Name: 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccccc1CSc1nnc(CNC(=O)Nc2ccccc2C(F)(F)F)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H20Cl2F3N5OS/c1-15-6-2-3-7-16(15)14-37-24-34-33-22(35(24)21-12-17(26)10-11-19(21)27)13-31-23(36)32-20-9-5-4-8-18(20)25(28,29)30/h2-12H,13-14H2,1H3,(H2,31,32,36)
• InChIKey: DFOJWDBIRCKIPB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3637598) is 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccccc1CSc1nnc(CNC(=O)Nc2ccccc2C(F)(F)F)n1-c1cc(Cl)ccc1Cl.

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

The InChIKey is DFOJWDBIRCKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N5OS/c1-15-6-2-3-7-16(15)14-37-24-34-33-22(35(24)21-12-17(26)10-11-19(21)27)13-31-23(36)32-20-9-5-4-8-18(20)25(28,29)30/h2-12H,13-14H2,1H3,(H2,31,32,36).

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

1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 566.44 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3637598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).