3-oxidanylidene-3-[4-[4-(3-phenylazanyl-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]propanenitrile

Systemtic Name: 3-oxidanylidene-3-[4-[4-(3-phenylazanyl-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]propanenitrile Openeye Name: 3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridyl]-1,4-diazepan-1-yl]-3-oxo-propanenitrile CAS Name: 3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile IUPAC Name: 3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile Traditional Name: 3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridyl]-1,4-diazepan-1-yl]-3-keto-propionitrile Formula: C21H22N8O MolecularWeight: 402.45238

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CC#N)C2=NC=CC(=C2)N3C=NC(=N3)NC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)CC#N)C2=NC=CC(=C2)N3C=NC(=N3)NC4=CC=CC=C4

InChI

InChI=1S/C21H22N8O/c22-9-7-20(30)28-12-4-11-27(13-14-28)19-15-18(8-10-23-19)29-16-24-21(26-29)25-17-5-2-1-3-6-17/h1-3,5-6,8,10,15-16H,4,7,11-14H2,(H,25,26)