Geometry & MOs

Info

ID:	438292
PubChem CID:	135228024
Reduced:	BrON3C17H20 (1)
Stoich.:	ABC3D17E20 (1)
Weight, g/mol:	229.157898
ΔH_f, kcal/mol:	1.45
Dipole, Da:	6.73
IP(EA), eV:	-9.11(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-dimethyl-5-(4-methyl-3-propan-2-ylphenyl)triazole

Drug info:

PubChemData

Smile

C1COCCC1C(C2=CC=CC=C2)NC3=CC(=NC=C3N)Br

DOS

IR

Vibrations