(Z)-4-(azepan-1-yl)-1,1,1-tris(chloranyl)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one

Systemtic Name: (Z)-4-(azepan-1-yl)-1,1,1-tris(chloranyl)-3-(1-phenyl-1,2,3,4-tetrazol-5-yl)but-3-en-2-one Openeye Name: (Z)-4-(azepan-1-yl)-1,1,1-trichloro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one CAS Name: (Z)-4-(1-azepanyl)-1,1,1-trichloro-3-(1-phenyl-5-tetrazolyl)-3-buten-2-one IUPAC Name: (Z)-4-(azepan-1-yl)-1,1,1-trichloro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one Traditional Name: (Z)-4-(azepan-1-yl)-1,1,1-trichloro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one Formula: C17H18Cl3N5O MolecularWeight: 414.71672

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C=C(C2=NN=NN2C3=CC=CC=C3)C(=O)C(Cl)(Cl)Cl

Isomeric SMILES

C1CCCN(CC1)/C=C(/C2=NN=NN2C3=CC=CC=C3)\C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C17H18Cl3N5O/c18-17(19,20)15(26)14(12-24-10-6-1-2-7-11-24)16-21-22-23-25(16)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2/b14-12+