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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Properties

Molecular formula: C₆H₄N₆O
Molar mass: 176.14 g/mol
Exact mass: 176.0447 Da
logP: -1.31Crippen estimate
Polar surface area: 88.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 0

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-Methylbenzotriazole13351-73-030 % similar

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

Elsewhere

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