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

C28H30ClN5OS — CID 3574995

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 3574995) has the molecular formula C28H30ClN5OS and a molecular weight of 520.10 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea
• PubChem CID: 3574995
• Molecular Formula: C28H30ClN5OS
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.19
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(C)c(C)c3)n2-c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C28H30ClN5OS/c1-17-7-6-8-22(13-17)16-36-28-33-32-26(34(28)25-15-23(29)11-9-19(25)3)21(5)30-27(35)31-24-12-10-18(2)20(4)14-24/h6-15,21H,16H2,1-5H3,(H2,30,31,35)
• InChIKey: IIGXIWNKUOILCN-UHFFFAOYSA-N
• XLogP: 7.33
• 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	520.10
LogP ≤ 5	7.33
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-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea?

The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea (CID 3574995) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea.

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

The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea is Cc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(C)c(C)c3)n2-c2cc(Cl)ccc2C)c1.

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

The InChIKey is IIGXIWNKUOILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5OS/c1-17-7-6-8-22(13-17)16-36-28-33-32-26(34(28)25-15-23(29)11-9-19(25)3)21(5)30-27(35)31-24-12-10-18(2)20(4)14-24/h6-15,21H,16H2,1-5H3,(H2,30,31,35).

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 520.10 g/mol, XLogP of 7.33, 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-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 3574995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).