Geometry & MOs

Info

ID:	424423
PubChem CID:	135122631
Reduced:	NO3C9H13 (1)
Stoich.:	AB3C9D13 (1)
Weight, g/mol:	261.052525
ΔH_f, kcal/mol:	-109.67
Dipole, Da:	2.29
IP(EA), eV:	-10.2(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(difluoromethyl)-2-(2,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=COC(=N1)C

DOS

IR

Vibrations