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C13H8N6CAS 577778-58-6248.25 g/mol

Open in Covalent MOL file
NNNNHNN
Nitrile

Properties

Molecular formula
C13H8N6
Molar mass
248.25 g/mol
Exact mass
248.0810 Da
logP
1.80Crippen estimate
Polar surface area
91.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
577778-58-6
SMILES
N#Cc1cc(-c2nc(-c3ccncc3)n[nH]2)ccn1
InChIKey
UBVZQGOVTLIHLH-UHFFFAOYSA-N
InChI
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

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Names and synonyms

5 names
  • 2-Pyridinecarbonitrile, 4-[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]-
  • 2-Pyridinecarbonitrile, 4-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]-
  • 4-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]-2-pyridinecarbonitrile
  • 5-(2-Cyano-4-pyridyl)-3-(4-pyridyl)-1,2,4-triazole
  • FYX 051

Work with Topiroxostat

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Pyridinedicarbonitrile29181-50-843 % similar 4-Methyl-2-pyridinecarbonitrile1620-76-440 % similar 4-Chloro-2-cyanopyridine19235-89-340 % similar 4-Bromo-2-pyridinecarbonitrile62150-45-240 % similar 4-Formyl-2-pyridinecarbonitrile131747-70-138 % similar 2-Cyanopyridine100-70-935 % similar Milrinone78415-72-235 % similar Pyrazinecarbonitrile19847-12-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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