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

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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).