Geometry & MOs

Info

ID:	43244
PubChem CID:	10320084
Reduced:	BrNC19H21 (1)
Stoich.:	ABC19D21 (1)
Weight, g/mol:	423.091864
ΔH_f, kcal/mol:	35.23
Dipole, Da:	2.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.193662
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=[N+](C3=CC=CC=C23)CCCCCCBr

DOS

IR

Vibrations