Geometry & MOs

Info

ID:	443808
PubChem CID:	135260040
Reduced:	FN2O2C11H11 (2)
Stoich.:	AB2C2D11E11 (2)
Weight, g/mol:	217.076373
ΔH_f, kcal/mol:	-124.72
Dipole, Da:	5.07
IP(EA), eV:	-9.16(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-aminotriazol-2-yl)methyl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)CN2N=CC(=N2)NC(=O)CC3=CC=C(C=C3)C4(COC4)OC)F)F

DOS

IR

Vibrations