1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea

C25H23ClFN5OS — CID 42746848

About 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea (PubChem CID 42746848) has the molecular formula C25H23ClFN5OS and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
• PubChem CID: 42746848
• Molecular Formula: C25H23ClFN5OS
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2ccccc2)nnc1C(C)NC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H23ClFN5OS/c1-16-11-12-19(26)13-22(16)32-23(30-31-25(32)34-15-18-7-4-3-5-8-18)17(2)28-24(33)29-21-10-6-9-20(27)14-21/h3-14,17H,15H2,1-2H3,(H2,28,29,33)
• InChIKey: ZFQBXNIJBWBOLN-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea (CID 42746848) is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea is Cc1ccc(Cl)cc1-n1c(SCc2ccccc2)nnc1C(C)NC(=O)Nc1cccc(F)c1.

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

The InChIKey is ZFQBXNIJBWBOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5OS/c1-16-11-12-19(26)13-22(16)32-23(30-31-25(32)34-15-18-7-4-3-5-8-18)17(2)28-24(33)29-21-10-6-9-20(27)14-21/h3-14,17H,15H2,1-2H3,(H2,28,29,33).

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

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 496.01 g/mol, XLogP of 6.54, 7 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-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 42746848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).