3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carbonitrile

C6H4N6OCAS 114601-31-9176.14 g/mol

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NONNNNN
Nitrile

Properties

Molecular formula
C6H4N6O
Molar mass
176.14 g/mol
Exact mass
176.0447 Da
logP
-1.31Crippen estimate
Polar surface area
88.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
114601-31-9
SMILES
CN1C(=O)N2C=NC(=C2N=N1)C#N
InChIKey
VVSHZIRQNZADET-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N6O/c1-11-6(13)12-3-8-4(2-7)5(12)9-10-11/h3H,1H3

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Names and synonyms

1 names
  • Cyano temozolomide

Work with 3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carbonitrile

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

Temozolomide85622-93-152 % similar 1-Methyl-1H-imidazole-4,5-dicarbonitrile19485-35-938 % similar 1-Methylbenzotriazole13351-73-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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