3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile

C23H20N6OS — CID 78765199

About 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 78765199) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 78765199
• Molecular Formula: C23H20N6OS
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.14
• IUPAC Name: 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
• SMILES: C=CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nnc1-c1ccncc1
• InChI: InChI=1S/C23H20N6OS/c1-2-13-29-22(17-8-11-25-12-9-17)26-27-23(29)31-16-21(30)19-15-28(14-5-10-24)20-7-4-3-6-18(19)20/h2-4,6-9,11-12,15H,1,5,13-14,16H2
• InChIKey: QTYHOSOSLXBMEZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 89.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 78765199) is 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile is C=CCn1c(SCC(=O)c2cn(CCC#N)c3ccccc23)nnc1-c1ccncc1.

What is the InChIKey of 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile?

The InChIKey is QTYHOSOSLXBMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-2-13-29-22(17-8-11-25-12-9-17)26-27-23(29)31-16-21(30)19-15-28(14-5-10-24)20-7-4-3-6-18(19)20/h2-4,6-9,11-12,15H,1,5,13-14,16H2.

What are the key properties of 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile?

3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 428.52 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 78765199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).