Geometry & MOs

Info

ID:	52851
PubChem CID:	14709078
Reduced:	SO2N6C14H14 (1)
Stoich.:	AB2C6D14E14 (1)
Weight, g/mol:	420.136845
ΔH_f, kcal/mol:	96.81
Dipole, Da:	5.72
IP(EA), eV:	-9.46(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C)CC3=NN=C(S3)N

DOS

IR

Vibrations