2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide

C24H28N4OS — CID 7989156

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (PubChem CID 7989156) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• PubChem CID: 7989156
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• SMILES: CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C24H28N4OS/c1-3-17(2)19-11-13-21(14-12-19)25-22(29)16-30-24-27-26-23(20-9-10-20)28(24)15-18-7-5-4-6-8-18/h4-8,11-14,17,20H,3,9-10,15-16H2,1-2H3,(H,25,29)/t17-/m1/s1
• InChIKey: DYWPLVBYGWXJNH-QGZVFWFLSA-N
• XLogP: 5.45
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.45
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-[4-[(2R)-butan-2-yl]phenyl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (CID 7989156) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide is CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1.

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

The InChIKey is DYWPLVBYGWXJNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-17(2)19-11-13-21(14-12-19)25-22(29)16-30-24-27-26-23(20-9-10-20)28(24)15-18-7-5-4-6-8-18/h4-8,11-14,17,20H,3,9-10,15-16H2,1-2H3,(H,25,29)/t17-/m1/s1.

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide has a molecular weight of 420.58 g/mol, XLogP of 5.45, 9 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-[4-[(2R)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 7989156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).