azepan-1-yl-[1-(3-chloranyl-4-methyl-phenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]methanone

Systemtic Name: azepan-1-yl-[1-(3-chloranyl-4-methyl-phenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]methanone Openeye Name: azepan-1-yl-[1-(3-chloro-4-methyl-phenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone CAS Name: 1-azepanyl-[1-(3-chloro-4-methylphenyl)-5-[(2-pyrimidinylthio)methyl]-4-triazolyl]methanone IUPAC Name: azepan-1-yl-[1-(3-chloro-4-methylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone Traditional Name: azepan-1-yl-[1-(3-chloro-4-methyl-phenyl)-5-[(2-pyrimidylthio)methyl]triazol-4-yl]methanone Formula: C21H23ClN6OS MolecularWeight: 442.96492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=C(N=N2)C(=O)N3CCCCCC3)CSC4=NC=CC=N4)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=C(N=N2)C(=O)N3CCCCCC3)CSC4=NC=CC=N4)Cl

InChI

InChI=1S/C21H23ClN6OS/c1-15-7-8-16(13-17(15)22)28-18(14-30-21-23-9-6-10-24-21)19(25-26-28)20(29)27-11-4-2-3-5-12-27/h6-10,13H,2-5,11-12,14H2,1H3