Geometry & MOs

Info

ID:	52850
PubChem CID:	14709077
Reduced:	ClSO2N6H17C20 (1)
Stoich.:	ABC2D6E17F20 (1)
Weight, g/mol:	330.089895
ΔH_f, kcal/mol:	114.51
Dipole, Da:	4.94
IP(EA), eV:	-8.81(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations