3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

C22H19N5OS — CID 55311984

About 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55311984) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 55311984
• Molecular Formula: C22H19N5OS
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.13
• IUPAC Name: 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• SMILES: Cc1ccccc1-n1cnnc1SCC(=O)c1cn(CCC#N)c2ccccc12
• InChI: InChI=1S/C22H19N5OS/c1-16-7-2-4-9-19(16)27-15-24-25-22(27)29-14-21(28)18-13-26(12-6-11-23)20-10-5-3-8-17(18)20/h2-5,7-10,13,15H,6,12,14H2,1H3
• InChIKey: TZBBYLIGWLBGPU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 76.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 55311984) is 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is Cc1ccccc1-n1cnnc1SCC(=O)c1cn(CCC#N)c2ccccc12.

What is the InChIKey of 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The InChIKey is TZBBYLIGWLBGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-16-7-2-4-9-19(16)27-15-24-25-22(27)29-14-21(28)18-13-26(12-6-11-23)20-10-5-3-8-17(18)20/h2-5,7-10,13,15H,6,12,14H2,1H3.

What are the key properties of 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 401.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55311984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).