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

C20H23N5OS — CID 1456235

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

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide (PubChem CID 1456235) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
• PubChem CID: 1456235
• Molecular Formula: C20H23N5OS
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.16
• IUPAC Name: 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
• SMILES: CC[C@@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
• InChI: InChI=1S/C20H23N5OS/c1-3-15(2)22-18(26)14-27-20-24-23-19(17-11-7-8-12-21-17)25(20)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)/t15-/m1/s1
• InChIKey: JKQLIIVTRXLEHD-OAHLLOKOSA-N
• XLogP: 3.40
• TPSA: 72.70 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	381.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide (CID 1456235) is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide is CC[C@@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1.

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

The InChIKey is JKQLIIVTRXLEHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-3-15(2)22-18(26)14-27-20-24-23-19(17-11-7-8-12-21-17)25(20)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)/t15-/m1/s1.

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

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.40, 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-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide is sourced from PubChem (CID 1456235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).