Geometry & MOs

Info

ID:	19155
PubChem CID:	555697
Reduced:	ON3H13C17 (1)
Stoich.:	AB3C13D17 (1)
Weight, g/mol:	275.105862
ΔH_f, kcal/mol:	108.62
Dipole, Da:	3.37
IP(EA), eV:	-9.07(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-diphenyl-2-prop-2-ynyl-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

C#CCN1C(=O)N(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations