3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile

C19H16N6O — CID 134140640

IUPAC3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile
SMILESCC(CC#N)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H16N6O/c1-13(9-10-20)25-12-21-23-18(25)16-7-4-8-17(22-16)24-11-14-5-2-3-6-15(14)19(24)26/h2-8,12-13H,9,11H2,1H3
InChIKeySGHKPXHMXCMNDI-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.98
Rot. Bonds4

About 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile

3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile (PubChem CID 134140640) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile
PubChem CID134140640
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile
SMILESCC(CC#N)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C19H16N6O/c1-13(9-10-20)25-12-21-23-18(25)16-7-4-8-17(22-16)24-11-14-5-2-3-6-15(14)19(24)26/h2-8,12-13H,9,11H2,1H3
InChIKeySGHKPXHMXCMNDI-UHFFFAOYSA-N
XLogP2.98
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile with MolForge

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Related Compounds

6-(dimethylamino)-4-((methylamino)methyl)-2-(6-(4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1H,2H,3H-pyrrolo(3,4-c)pyridin-1-one
CID 146572046
6-[methyl(propan-2-yl)amino]-2-[6-(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-4-[(methylamino)methyl]-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one
CID 146572180
US11142525, Example 46
CID 146572044
US11142525, Example 55
CID 146571959
US11142525, Example 17
CID 146571961
US11142525, Example 63
CID 146572106
US11142525, Example 107
CID 146611033
US11684616, Example 140
CID 157026830
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053602
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
3-(4-cyclopropyl-1H-imidazol-1-yl)-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide
CID 57504995

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile?
The IUPAC name of 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile (CID 134140640) is 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile.
What is the SMILES notation for 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile?
The canonical SMILES for 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile is CC(CC#N)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1.
What is the InChIKey of 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile?
The InChIKey is SGHKPXHMXCMNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-13(9-10-20)25-12-21-23-18(25)16-7-4-8-17(22-16)24-11-14-5-2-3-6-15(14)19(24)26/h2-8,12-13H,9,11H2,1H3.
What are the key properties of 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile?
3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile has a molecular weight of 344.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-oxo-1H-isoindol-2-yl)-2-pyridinyl]-1,2,4-triazol-4-yl]butanenitrile is sourced from PubChem (CID 134140640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).