Geometry & MOs

Info

ID:	173090
PubChem CID:	75595045
Reduced:	O2N3C22H29 (1)
Stoich.:	A2B3C22D29 (1)
Weight, g/mol:	295.095691
ΔH_f, kcal/mol:	-42.31
Dipole, Da:	4.44
IP(EA), eV:	-9.12(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methoxy-2-methylphenyl)-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=NN(C=C1C2CC(CC(O2)CCC3=CC=CC=C3)NC(=O)C)CC=C

DOS

IR

Vibrations