Geometry & MOs

Info

ID:	124418
PubChem CID:	50882708
Reduced:	BrClOSN5C22H23 (1)
Stoich.:	ABCDE5F22G23 (1)
Weight, g/mol:	395.151288
ΔH_f, kcal/mol:	47.59
Dipole, Da:	3.78
IP(EA), eV:	-8.48(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-chloro-6-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-ethylphenyl)methanone

Drug info:

PubChemData

Smile

CC/C(=N/NC1=NC2=C(S1)C=CC(=C2N3CCN(CC3)C(=O)C4=CC(=CC=C4)Br)Cl)/C

DOS

IR

Vibrations