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

C20H25N5OS — CID 2111655

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 2111655) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
• PubChem CID: 2111655
• Molecular Formula: C20H25N5OS
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.18
• IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
• SMILES: CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-14(2)20(3,13-21)22-17(26)12-27-19-24-23-18(16-9-10-16)25(19)11-15-7-5-4-6-8-15/h4-8,14,16H,9-12H2,1-3H3,(H,22,26)/t20-/m1/s1
• InChIKey: PEJORVSKWLWNFB-HXUWFJFHSA-N
• XLogP: 3.35
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (CID 2111655) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

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

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

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

The InChIKey is PEJORVSKWLWNFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14(2)20(3,13-21)22-17(26)12-27-19-24-23-18(16-9-10-16)25(19)11-15-7-5-4-6-8-15/h4-8,14,16H,9-12H2,1-3H3,(H,22,26)/t20-/m1/s1.

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 383.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 2111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).