Geometry & MOs

Info

ID:	173043
PubChem CID:	75588948
Reduced:	NOC9H13 (2)
Stoich.:	ABC9D13 (2)
Weight, g/mol:	335.088161
ΔH_f, kcal/mol:	-65.48
Dipole, Da:	2.67
IP(EA), eV:	-9.02(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-6-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COCC1(CCC1)C(=O)NC2CCN(C2)CC3=CC=CC=C3

DOS

IR

Vibrations