2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide

C25H27N5OS — CID 86875895

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide (PubChem CID 86875895) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 86875895
• Molecular Formula: C25H27N5OS
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide
• SMILES: Cc1ccc2c(CCNC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c[nH]c2c1
• InChI: InChI=1S/C25H27N5OS/c1-17-7-10-21-20(14-27-22(21)13-17)11-12-26-23(31)16-32-25-29-28-24(19-8-9-19)30(25)15-18-5-3-2-4-6-18/h2-7,10,13-14,19,27H,8-9,11-12,15-16H2,1H3,(H,26,31)
• InChIKey: KQDFNNIVAWZESI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide (CID 86875895) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide is Cc1ccc2c(CCNC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c[nH]c2c1.

What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide?

The InChIKey is KQDFNNIVAWZESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17-7-10-21-20(14-27-22(21)13-17)11-12-26-23(31)16-32-25-29-28-24(19-8-9-19)30(25)15-18-5-3-2-4-6-18/h2-7,10,13-14,19,27H,8-9,11-12,15-16H2,1H3,(H,26,31).

What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide?

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-(6-methyl-1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 86875895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).