Geometry & MOs

Info

ID:	268393
PubChem CID:	103599237
Reduced:	ClON4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	417.134951
ΔH_f, kcal/mol:	21.81
Dipole, Da:	3.37
IP(EA), eV:	-9.1(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-2H-triazole-4-carbohydrazide

Drug info:

PubChemData

Smile

CCC(CC)CN(CCC#N)C(=O)C=CC1=C(N=C2N1C=CC=C2)Cl

DOS

IR

Vibrations