Geometry & MOs

Info

ID:	52849
PubChem CID:	14709076
Reduced:	SO2N6H20C21 (1)
Stoich.:	AB2C6D20E21 (1)
Weight, g/mol:	440.082223
ΔH_f, kcal/mol:	114.34
Dipole, Da:	7.32
IP(EA), eV:	-8.6(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NNC2=S)CC3=C(N(N=C3C)C4=CC=C(C=C4)[N+](=O)[O-])C

DOS

IR

Vibrations