Geometry & MOs

Info

ID:	430571
PubChem CID:	135170637
Reduced:	ON2C8H8 (1)
Stoich.:	AB2C8D8 (1)
Weight, g/mol:	283.129632
ΔH_f, kcal/mol:	59.4
Dipole, Da:	2.16
IP(EA), eV:	-10.34(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NO1)C2(CC2)C#N

DOS

IR

Vibrations