Geometry & MOs

Info

ID:	268499
PubChem CID:	103599660
Reduced:	ClN3O4H18C22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	440.23246
ΔH_f, kcal/mol:	-85.2
Dipole, Da:	4.26
IP(EA), eV:	-8.86(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations