Geometry & MOs

Info

ID:	30173
PubChem CID:	840430
Reduced:	OSN3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	240.064726
ΔH_f, kcal/mol:	46.66
Dipole, Da:	4.37
IP(EA), eV:	-8.59(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(5-cyano-2-phenyltriazol-4-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(S1)C=NNC(=O)C2=CNC3=CC=CC=C32

DOS

IR

Vibrations