Geometry & MOs

Info

ID:	52848
PubChem CID:	14709075
Reduced:	SO2N6H18C20 (1)
Stoich.:	AB2C6D18E20 (1)
Weight, g/mol:	420.136845
ΔH_f, kcal/mol:	122.9
Dipole, Da:	6.18
IP(EA), eV:	-8.65(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C)CC3=NNC(=S)N3C4=CC=CC=C4

DOS

IR

Vibrations