Geometry & MOs

Info

ID:	253934
PubChem CID:	103121669
Reduced:	O4N5C11H11 (1)
Stoich.:	A4B5C11D11 (1)
Weight, g/mol:	300.08341
ΔH_f, kcal/mol:	-8.4
Dipole, Da:	5.62
IP(EA), eV:	-10.73(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=C(N=N2)C(=O)O)CN)[N+](=O)[O-]

DOS

IR

Vibrations