2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C24H21ClN4O2S — CID 1147300

About 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 1147300) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• PubChem CID: 1147300
• Molecular Formula: C24H21ClN4O2S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
• InChI: InChI=1S/C24H21ClN4O2S/c1-16-19(25)11-7-12-20(16)26-22(31)15-32-24-28-27-23(18-10-5-6-13-21(18)30)29(24)14-17-8-3-2-4-9-17/h2-13,30H,14-15H2,1H3,(H,26,31)
• InChIKey: IPCGSESVZOBJFB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 1147300) is 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1.

What is the InChIKey of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The InChIKey is IPCGSESVZOBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-16-19(25)11-7-12-20(16)26-22(31)15-32-24-28-27-23(18-10-5-6-13-21(18)30)29(24)14-17-8-3-2-4-9-17/h2-13,30H,14-15H2,1H3,(H,26,31).

What are the key properties of 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 464.98 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 1147300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).