Geometry & MOs

Info

ID:	41037
PubChem CID:	8145156
Reduced:	OSN4H18C19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	424.217107
ΔH_f, kcal/mol:	48.51
Dipole, Da:	6.25
IP(EA), eV:	-9.2(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)N(C)CC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations