Geometry & MOs

Info

ID:	261597
PubChem CID:	103241626
Reduced:	FNOH3C5 (2)
Stoich.:	ABCD3E5 (2)
Weight, g/mol:	290.13789
ΔH_f, kcal/mol:	-96.24
Dipole, Da:	5.84
IP(EA), eV:	-9.27(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[3-(methoxymethyl)phenyl]methylamino]ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)F)F)OC2=NC=CNC2=O

DOS

IR

Vibrations