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

C31H26Cl2FN5OS — CID 5116392

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

1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea (PubChem CID 5116392) has the molecular formula C31H26Cl2FN5OS and a molecular weight of 606.55 g/mol. Its IUPAC name is 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
• PubChem CID: 5116392
• Molecular Formula: C31H26Cl2FN5OS
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.12
• IUPAC Name: 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
• SMILES: Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C31H26Cl2FN5OS/c1-20-8-7-11-22(16-20)19-41-31-38-37-29(39(31)28-15-14-23(32)18-24(28)33)27(17-21-9-3-2-4-10-21)36-30(40)35-26-13-6-5-12-25(26)34/h2-16,18,27H,17,19H2,1H3,(H2,35,36,40)
• InChIKey: HQGPMQYNDOXCRM-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea (CID 5116392) is 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea.

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

The canonical SMILES for 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea is Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is HQGPMQYNDOXCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2FN5OS/c1-20-8-7-11-22(16-20)19-41-31-38-37-29(39(31)28-15-14-23(32)18-24(28)33)27(17-21-9-3-2-4-10-21)36-30(40)35-26-13-6-5-12-25(26)34/h2-16,18,27H,17,19H2,1H3,(H2,35,36,40).

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

1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea has a molecular weight of 606.55 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 5116392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).