1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea

C26H24Cl3N5OS — CID 42753414

About 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea (PubChem CID 42753414) has the molecular formula C26H24Cl3N5OS and a molecular weight of 560.94 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea
• PubChem CID: 42753414
• Molecular Formula: C26H24Cl3N5OS
• Molecular Weight: 560.94 g/mol
• Exact Mass: 559.08
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)Nc2c(Cl)cccc2Cl)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C26H24Cl3N5OS/c1-15-7-4-5-8-18(15)14-36-26-33-32-24(34(26)22-13-19(27)12-11-16(22)2)17(3)30-25(35)31-23-20(28)9-6-10-21(23)29/h4-13,17H,14H2,1-3H3,(H2,30,31,35)
• InChIKey: YQWUNJZMRVRWLH-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea?

The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea (CID 42753414) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea.

What is the SMILES notation for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea?

The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea is Cc1ccccc1CSc1nnc(C(C)NC(=O)Nc2c(Cl)cccc2Cl)n1-c1cc(Cl)ccc1C.

What is the InChIKey of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea?

The InChIKey is YQWUNJZMRVRWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N5OS/c1-15-7-4-5-8-18(15)14-36-26-33-32-24(34(26)22-13-19(27)12-11-16(22)2)17(3)30-25(35)31-23-20(28)9-6-10-21(23)29/h4-13,17H,14H2,1-3H3,(H2,30,31,35).

What are the key properties of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea?

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea has a molecular weight of 560.94 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2,6-dichlorophenyl)urea is sourced from PubChem (CID 42753414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).