2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide

C27H28N4OS — CID 35961760

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide (PubChem CID 35961760) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
• PubChem CID: 35961760
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
• SMILES: Cc1nnc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n1Cc1ccccc1
• InChI: InChI=1S/C27H28N4OS/c1-21-29-30-27(31(21)19-22-11-5-2-6-12-22)33-20-26(32)28-18-17-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,28,32)
• InChIKey: POCNSWRCCMIMCE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide (CID 35961760) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide is Cc1nnc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n1Cc1ccccc1.

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

The InChIKey is POCNSWRCCMIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-21-29-30-27(31(21)19-22-11-5-2-6-12-22)33-20-26(32)28-18-17-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,28,32).

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 456.62 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 35961760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).