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

C25H30N4OS — CID 26010312

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 26010312) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
• PubChem CID: 26010312
• Molecular Formula: C25H30N4OS
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
• SMILES: CC(C)C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4OS/c1-18(2)15-22(20-11-7-4-8-12-20)26-23(30)17-31-25-28-27-24(21-13-14-21)29(25)16-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,30)/t22-/m0/s1
• InChIKey: GPZOUBXOHHNRBL-QFIPXVFZSA-N
• XLogP: 5.20
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 26010312) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1.

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

The InChIKey is GPZOUBXOHHNRBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18(2)15-22(20-11-7-4-8-12-20)26-23(30)17-31-25-28-27-24(21-13-14-21)29(25)16-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3,(H,26,30)/t22-/m0/s1.

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 434.61 g/mol, XLogP of 5.20, 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 26010312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).