Geometry & MOs

Info

ID:	172681
PubChem CID:	75540733
Reduced:	NSO5C20H29 (1)
Stoich.:	ABC5D20E29 (1)
Weight, g/mol:	348.158626
ΔH_f, kcal/mol:	-190.07
Dipole, Da:	3.42
IP(EA), eV:	-8.44(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN(C1CCS(=O)(=O)C1)C(=O)C=CC2=CC(=C(C=C2)OC)OCC

DOS

IR

Vibrations