Geometry & MOs

Info

ID:	41367
PubChem CID:	8145733
Reduced:	FO2N5C18H18 (1)
Stoich.:	AB2C5D18E18 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	44.66
Dipole, Da:	4.32
IP(EA), eV:	-8.66(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C3=C(C=CC(=C3)[N+](=O)[O-])C=N2)C4=CC=C(C=C4)F

DOS

IR

Vibrations