Geometry & MOs

Info

ID:	440527
PubChem CID:	135230513
Reduced:	FO2N3C14H14 (2)
Stoich.:	AB2C3D14E14 (2)
Weight, g/mol:	268.132411
ΔH_f, kcal/mol:	-89.96
Dipole, Da:	6.8
IP(EA), eV:	-8.93(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-aminophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC\1=C(N(N/C1=C\2/C=CC(=O)N=C2)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(O[C@H]4C5=CC(=C(C=C5)F)F)CCOC

DOS

IR

Vibrations