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

C21H17N5OS — CID 55496261

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

3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55496261) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 55496261
• Molecular Formula: C21H17N5OS
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.12
• IUPAC Name: 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
• SMILES: N#CCCn1cc(C(=O)CSc2ncn(-c3ccccc3)n2)c2ccccc21
• InChI: InChI=1S/C21H17N5OS/c22-11-6-12-25-13-18(17-9-4-5-10-19(17)25)20(27)14-28-21-23-15-26(24-21)16-7-2-1-3-8-16/h1-5,7-10,13,15H,6,12,14H2
• InChIKey: CQJZMDYGNYQCNK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 76.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 55496261) is 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile.

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

The canonical SMILES for 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile is N#CCCn1cc(C(=O)CSc2ncn(-c3ccccc3)n2)c2ccccc21.

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

The InChIKey is CQJZMDYGNYQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c22-11-6-12-25-13-18(17-9-4-5-10-19(17)25)20(27)14-28-21-23-15-26(24-21)16-7-2-1-3-8-16/h1-5,7-10,13,15H,6,12,14H2.

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

3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 387.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55496261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).