Geometry & MOs

Info

ID:	126672
PubChem CID:	50973042
Reduced:	N3O3C18H23 (1)
Stoich.:	A3B3C18D23 (1)
Weight, g/mol:	255.11201
ΔH_f, kcal/mol:	-74.97
Dipole, Da:	1.22
IP(EA), eV:	-8.76(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,4-dimethylphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC(C)C1=NN(C(=C1)C(=O)NCCC2COC3=CC=CC=C3O2)C

DOS

IR

Vibrations