(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide

C26H26N4OS — CID 41059482

About (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 41059482) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
• PubChem CID: 41059482
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C)n2Cc2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C26H26N4OS/c1-18-14-19(2)16-23(15-18)27-25(31)24(22-12-8-5-9-13-22)32-26-29-28-20(3)30(26)17-21-10-6-4-7-11-21/h4-16,24H,17H2,1-3H3,(H,27,31)/t24-/m0/s1
• InChIKey: KGQUFSATJGFEHP-DEOSSOPVSA-N
• XLogP: 5.72
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide (CID 41059482) is (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide.

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

The canonical SMILES for (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide is Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C)n2Cc2ccccc2)c2ccccc2)c1.

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

The InChIKey is KGQUFSATJGFEHP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-14-19(2)16-23(15-18)27-25(31)24(22-12-8-5-9-13-22)32-26-29-28-20(3)30(26)17-21-10-6-4-7-11-21/h4-16,24H,17H2,1-3H3,(H,27,31)/t24-/m0/s1.

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

(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 442.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 41059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).