3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile

C17H12N6S — CID 17168771

IUPAC3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nc2ccccc2c2nc(-c3ccncc3)nn12
InChIInChI=1S/C17H12N6S/c18-8-3-11-24-17-20-14-5-2-1-4-13(14)16-21-15(22-23(16)17)12-6-9-19-10-7-12/h1-2,4-7,9-10H,3,11H2
InChIKeyONPKXRZRHZEDDN-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.35
Rot. Bonds4

About 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile

3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile (PubChem CID 17168771) has the molecular formula C17H12N6S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
PubChem CID17168771
Molecular FormulaC17H12N6S
Molecular Weight332.39 g/mol
Exact Mass332.08
IUPAC Name3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nc2ccccc2c2nc(-c3ccncc3)nn12
InChIInChI=1S/C17H12N6S/c18-8-3-11-24-17-20-14-5-2-1-4-13(14)16-21-15(22-23(16)17)12-6-9-19-10-7-12/h1-2,4-7,9-10H,3,11H2
InChIKeyONPKXRZRHZEDDN-UHFFFAOYSA-N
XLogP3.35
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile (CID 17168771) is 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile is N#CCCSc1nc2ccccc2c2nc(-c3ccncc3)nn12.
What is the InChIKey of 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile?
The InChIKey is ONPKXRZRHZEDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6S/c18-8-3-11-24-17-20-14-5-2-1-4-13(14)16-21-15(22-23(16)17)12-6-9-19-10-7-12/h1-2,4-7,9-10H,3,11H2.
What are the key properties of 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile?
3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile has a molecular weight of 332.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 17168771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).