3-[4-(benzotriazol-1-ylcarbonyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]propanenitrile

Systemtic Name: 3-[4-(benzotriazol-1-ylcarbonyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]propanenitrile Openeye Name: 3-[4-(benzotriazole-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]propanenitrile CAS Name: 3-[4-[1-benzotriazolyl(oxo)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrazolyl]propanenitrile IUPAC Name: 3-[4-(benzotriazole-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]propanenitrile Traditional Name: 3-[4-(benzotriazole-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]propionitrile Formula: C21H16N6O3 MolecularWeight: 400.39014

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3C(=O)N4C5=CC=CC=C5N=N4)CCC#N

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3C(=O)N4C5=CC=CC=C5N=N4)CCC#N

InChI

InChI=1S/C21H16N6O3/c22-8-3-9-26-13-15(21(28)27-17-5-2-1-4-16(17)23-25-27)20(24-26)14-6-7-18-19(12-14)30-11-10-29-18/h1-2,4-7,12-13H,3,9-11H2