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

C31H27Cl2N5OS — CID 4029439

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

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea (PubChem CID 4029439) has the molecular formula C31H27Cl2N5OS and a molecular weight of 588.56 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
• PubChem CID: 4029439
• Molecular Formula: C31H27Cl2N5OS
• Molecular Weight: 588.56 g/mol
• Exact Mass: 587.13
• IUPAC Name: 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C31H27Cl2N5OS/c1-21-12-15-25(16-13-21)34-30(39)35-27(18-22-8-4-2-5-9-22)29-36-37-31(40-20-23-10-6-3-7-11-23)38(29)28-17-14-24(32)19-26(28)33/h2-17,19,27H,18,20H2,1H3,(H2,34,35,39)
• InChIKey: IJAOZABCFVHRPF-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea (CID 4029439) is 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is IJAOZABCFVHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5OS/c1-21-12-15-25(16-13-21)34-30(39)35-27(18-22-8-4-2-5-9-22)29-36-37-31(40-20-23-10-6-3-7-11-23)38(29)28-17-14-24(32)19-26(28)33/h2-17,19,27H,18,20H2,1H3,(H2,34,35,39).

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

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea has a molecular weight of 588.56 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4029439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).