Geometry & MOs

Info

ID:	131410
PubChem CID:	51201725
Reduced:	O3N4C20H20 (1)
Stoich.:	A3B4C20D20 (1)
Weight, g/mol:	346.179361
ΔH_f, kcal/mol:	-23.56
Dipole, Da:	2.88
IP(EA), eV:	-9.57(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-methyl-3-(4-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)N2C=NC=N2)N(C)C(=O)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations