Geometry & MOs

Info

ID:	289807
PubChem CID:	104374134
Reduced:	ON2F3C8H11 (1)
Stoich.:	AB2C3D8E11 (1)
Weight, g/mol:	287.101839
ΔH_f, kcal/mol:	-181.47
Dipole, Da:	2.69
IP(EA), eV:	-9.56(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-nitro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]benzonitrile

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)C[C@H](C(F)(F)F)O)C

DOS

IR

Vibrations