Geometry & MOs

Info

ID:	40185
PubChem CID:	8143710
Reduced:	NO2C28H33 (1)
Stoich.:	AB2C28D33 (1)
Weight, g/mol:	397.169822
ΔH_f, kcal/mol:	-54.16
Dipole, Da:	4.94
IP(EA), eV:	-8.7(0.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(3,4-dimethoxyphenyl)-5-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations