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

C20H24N4OS2 — CID 8575299

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 8575299) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 8575299
• Molecular Formula: C20H24N4OS2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.14
• IUPAC Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS2/c1-4-20(2,3)21-17(25)14-27-19-23-22-18(16-11-8-12-26-16)24(19)13-15-9-6-5-7-10-15/h5-12H,4,13-14H2,1-3H3,(H,21,25)
• InChIKey: BJMUCJZHRVWZAP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 59.81 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	400.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide (CID 8575299) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1.

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

The InChIKey is BJMUCJZHRVWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-4-20(2,3)21-17(25)14-27-19-23-22-18(16-11-8-12-26-16)24(19)13-15-9-6-5-7-10-15/h5-12H,4,13-14H2,1-3H3,(H,21,25).

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 400.57 g/mol, XLogP of 4.45, 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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 8575299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).