Geometry & MOs

Info

ID:	40111
PubChem CID:	8143579
Reduced:	O2N6H18C21 (1)
Stoich.:	A2B6C18D21 (1)
Weight, g/mol:	406.065997
ΔH_f, kcal/mol:	90.75
Dipole, Da:	6.53
IP(EA), eV:	-9.27(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(3,4-dichlorophenyl)-5-pyridin-4-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2=NN(N=N2)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations