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

C27H25ClN6OS — CID 42753404

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

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea (PubChem CID 42753404) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 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-(3-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea
• PubChem CID: 42753404
• Molecular Formula: C27H25ClN6OS
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)Nc2cccc(C#N)c2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C27H25ClN6OS/c1-17-7-4-5-9-21(17)16-36-27-33-32-25(34(27)24-14-22(28)12-11-18(24)2)19(3)30-26(35)31-23-10-6-8-20(13-23)15-29/h4-14,19H,16H2,1-3H3,(H2,30,31,35)
• InChIKey: MSVQDCJVIYOFEP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-cyanophenyl)urea?

The IUPAC name of 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea (CID 42753404) is 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)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-(3-cyanophenyl)urea?

The canonical SMILES for 1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea is Cc1ccccc1CSc1nnc(C(C)NC(=O)Nc2cccc(C#N)c2)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-(3-cyanophenyl)urea?

The InChIKey is MSVQDCJVIYOFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-17-7-4-5-9-21(17)16-36-27-33-32-25(34(27)24-14-22(28)12-11-18(24)2)19(3)30-26(35)31-23-10-6-8-20(13-23)15-29/h4-14,19H,16H2,1-3H3,(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-(3-cyanophenyl)urea?

1-[1-[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3-cyanophenyl)urea has a molecular weight of 517.06 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-cyanophenyl)urea is sourced from PubChem (CID 42753404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).