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

C22H26N4OS — CID 7988948

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (PubChem CID 7988948) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• PubChem CID: 7988948
• Molecular Formula: C22H26N4OS
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
• SMILES: CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C22H26N4OS/c1-4-16(2)19-10-12-20(13-11-19)23-21(27)15-28-22-25-24-17(3)26(22)14-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,23,27)/t16-/m1/s1
• InChIKey: PVNHGLFAUIFNSW-MRXNPFEDSA-N
• XLogP: 4.88
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	4.88
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-[4-[(2R)-butan-2-yl]phenyl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (CID 7988948) is 2-[(4-benzyl-5-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide?

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

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

The InChIKey is PVNHGLFAUIFNSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-16(2)19-10-12-20(13-11-19)23-21(27)15-28-22-25-24-17(3)26(22)14-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3,(H,23,27)/t16-/m1/s1.

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.88, 8 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-[4-[(2R)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 7988948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).