3-[4-[3-methyl-5-oxidanylidene-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid hydrate hydrochloride

Systemtic Name: 3-[4-[3-methyl-5-oxidanylidene-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid hydrate hydrochloride Openeye Name: 3-[4-[3-methyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid hydrate hydrochloride CAS Name: 3-[4-[3-methyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid hydrate hydrochloride IUPAC Name: 3-[4-[3-methyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid hydrate hydrochloride Traditional Name: 3-[4-[5-keto-3-methyl-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propionic acid hydrate hydrochloride Formula: C22H27ClN4O4 MolecularWeight: 446.92718

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)N1C2=CC=C(C=C2)CCC(=O)O)C3=CC4=C(CCNCC4)C=C3.O.Cl

Isomeric SMILES

CC1=NN(C(=O)N1C2=CC=C(C=C2)CCC(=O)O)C3=CC4=C(CCNCC4)C=C3.O.Cl

InChI

InChI=1S/C22H24N4O3.ClH.H2O/c1-15-24-26(20-8-5-17-10-12-23-13-11-18(17)14-20)22(29)25(15)19-6-2-16(3-7-19)4-9-21(27)28;;/h2-3,5-8,14,23H,4,9-13H2,1H3,(H,27,28);1H;1H2