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

C20H22N4OS2 — CID 7442701

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 7442701) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
• PubChem CID: 7442701
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
• SMILES: C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccs1
• InChI: InChI=1S/C20H22N4OS2/c1-14(17-8-5-11-26-17)21-18(25)13-27-20-23-22-19(16-9-10-16)24(20)12-15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,25)/t14-/m1/s1
• InChIKey: JEWQHNXXDUHNGD-CQSZACIVSA-N
• XLogP: 4.23
• 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	398.56
LogP ≤ 5	4.23
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-[(1R)-1-thiophen-2-ylethyl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 7442701) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1cccs1.

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

The InChIKey is JEWQHNXXDUHNGD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-14(17-8-5-11-26-17)21-18(25)13-27-20-23-22-19(16-9-10-16)24(20)12-15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,25)/t14-/m1/s1.

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.23, 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-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 7442701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).