3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

Systemtic Name: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea Openeye Name: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea CAS Name: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea IUPAC Name: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea Traditional Name: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-ylmethyl)urea Formula: C21H21ClFN5O MolecularWeight: 413.875743

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)CN(C3=CC=C(C=C3)F)C(=O)NC4=CC(=CC=C4)Cl

Isomeric SMILES

C1CCC2=NN=C(N2CC1)CN(C3=CC=C(C=C3)F)C(=O)NC4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H21ClFN5O/c22-15-5-4-6-17(13-15)24-21(29)28(18-10-8-16(23)9-11-18)14-20-26-25-19-7-2-1-3-12-27(19)20/h4-6,8-11,13H,1-3,7,12,14H2,(H,24,29)