Geometry & MOs

Info

ID:	430568
PubChem CID:	135170634
Reduced:	NO3C13H13 (1)
Stoich.:	AB3C13D13 (1)
Weight, g/mol:	283.129632
ΔH_f, kcal/mol:	-85.42
Dipole, Da:	2.6
IP(EA), eV:	-9.39(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-3-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(=O)OC1C=C(C(=O)N1C)C2=CC=CC=C2

DOS

IR

Vibrations