Geometry & MOs

Info

ID:	62775
PubChem CID:	26736734
Reduced:	ClON6C18H19 (1)
Stoich.:	ABC6D18E19 (1)
Weight, g/mol:	409.166938
ΔH_f, kcal/mol:	61.23
Dipole, Da:	7.84
IP(EA), eV:	-8.85(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NC(=NN12)C(=O)N3CCN(CC3)C4=CC=CC=C4Cl)C

DOS

IR

Vibrations