1-[4-[4-(3-phenylazanyl-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]butan-1-one

Systemtic Name: 1-[4-[4-(3-phenylazanyl-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]butan-1-one Openeye Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridyl]-1,4-diazepan-1-yl]butan-1-one CAS Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-1-butanone IUPAC Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)pyridin-2-yl]-1,4-diazepan-1-yl]butan-1-one Traditional Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridyl]-1,4-diazepan-1-yl]butan-1-one Formula: C22H27N7O MolecularWeight: 405.49608

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCCN(CC1)C2=NC=CC(=C2)N3C=NC(=N3)NC4=CC=CC=C4

Isomeric SMILES

CCCC(=O)N1CCCN(CC1)C2=NC=CC(=C2)N3C=NC(=N3)NC4=CC=CC=C4

InChI

InChI=1S/C22H27N7O/c1-2-7-21(30)28-13-6-12-27(14-15-28)20-16-19(10-11-23-20)29-17-24-22(26-29)25-18-8-4-3-5-9-18/h3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26)