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

C27H28ClN5OS — CID 3973025

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea (PubChem CID 3973025) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 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-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 3973025
• Molecular Formula: C27H28ClN5OS
• Molecular Weight: 506.08 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3C)n2-c2cc(Cl)ccc2C)cc1
• InChI: InChI=1S/C27H28ClN5OS/c1-17-9-13-23(14-10-17)30-26(34)29-20(4)25-31-32-27(35-16-21-8-6-5-7-18(21)2)33(25)24-15-22(28)12-11-19(24)3/h5-15,20H,16H2,1-4H3,(H2,29,30,34)
• InChIKey: UHQGTLMXSYVHGP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.08
LogP ≤ 5	7.02
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-(4-methylphenyl)urea?

The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea (CID 3973025) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)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-(4-methylphenyl)urea?

The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(C)c2nnc(SCc3ccccc3C)n2-c2cc(Cl)ccc2C)cc1.

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

The InChIKey is UHQGTLMXSYVHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-17-9-13-23(14-10-17)30-26(34)29-20(4)25-31-32-27(35-16-21-8-6-5-7-18(21)2)33(25)24-15-22(28)12-11-19(24)3/h5-15,20H,16H2,1-4H3,(H2,29,30,34).

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-(4-methylphenyl)urea?

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-methylphenyl)urea has a molecular weight of 506.08 g/mol, XLogP of 7.02, 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-(4-methylphenyl)urea is sourced from PubChem (CID 3973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).