Geometry & MOs

Info

ID:	253981
PubChem CID:	103121966
Reduced:	O2N5C13H15 (1)
Stoich.:	A2B5C13D15 (1)
Weight, g/mol:	252.08341
ΔH_f, kcal/mol:	49.87
Dipole, Da:	6.77
IP(EA), eV:	-9.07(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C3=NC(=NO3)C(COC)N

DOS

IR

Vibrations