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

C27H28ClN5OS — CID 5136955

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

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea (PubChem CID 5136955) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
• PubChem CID: 5136955
• Molecular Formula: C27H28ClN5OS
• Molecular Weight: 506.08 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea
• SMILES: CCc1cccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)c1
• InChI: InChI=1S/C27H28ClN5OS/c1-4-20-11-8-12-23(15-20)30-26(34)29-19(3)25-31-32-27(35-17-21-9-6-5-7-10-21)33(25)24-16-22(28)14-13-18(24)2/h5-16,19H,4,17H2,1-3H3,(H2,29,30,34)
• InChIKey: HUDFSBCEVKJKRK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.08
LogP ≤ 5	6.97
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-ethylphenyl)urea?

The IUPAC name of 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea (CID 5136955) is 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)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-ethylphenyl)urea?

The canonical SMILES for 1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)NC(C)c2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2C)c1.

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

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

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

1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(3-ethylphenyl)urea has a molecular weight of 506.08 g/mol, XLogP of 6.97, 8 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-ethylphenyl)urea is sourced from PubChem (CID 5136955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).