Geometry & MOs

Info

ID:	448316
PubChem CID:	135290077
Reduced:	NO6C21H21 (1)
Stoich.:	AB6C21D21 (1)
Weight, g/mol:	386.174276
ΔH_f, kcal/mol:	-165.0
Dipole, Da:	2.55
IP(EA), eV:	-8.66(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OCC3COC3

DOS

IR

Vibrations