Geometry & MOs

Info

ID:	268396
PubChem CID:	103599241
Reduced:	SO2N7H17C20 (1)
Stoich.:	AB2C7D17E20 (1)
Weight, g/mol:	441.191323
ΔH_f, kcal/mol:	118.39
Dipole, Da:	3.23
IP(EA), eV:	-8.9(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[3-[1-benzyl-3-(4-ethylphenyl)pyrazol-4-yl]prop-2-enoyl]-2H-triazole-4-carbohydrazide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)C=CC(=O)NNC(=O)C4=NNN=C4

DOS

IR

Vibrations