2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone

C24H20N4O2S — CID 4619999

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 4619999) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
• PubChem CID: 4619999
• Molecular Formula: C24H20N4O2S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.13
• IUPAC Name: 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
• SMILES: Cc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1
• InChI: InChI=1S/C24H20N4O2S/c1-16-18(11-12-30-16)23-26-27-24(28(23)14-17-7-3-2-4-8-17)31-15-22(29)20-13-25-21-10-6-5-9-19(20)21/h2-13,25H,14-15H2,1H3
• InChIKey: MEQSXEJGAPQTHC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?

The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 4619999) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?

The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is Cc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1.

What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?

The InChIKey is MEQSXEJGAPQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-16-18(11-12-30-16)23-26-27-24(28(23)14-17-7-3-2-4-8-17)31-15-22(29)20-13-25-21-10-6-5-9-19(20)21/h2-13,25H,14-15H2,1H3.

What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 428.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 4619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).