Geometry & MOs

Info

ID:	253986
PubChem CID:	103122003
Reduced:	ON6C13H20 (1)
Stoich.:	AB6C13D20 (1)
Weight, g/mol:	295.110296
ΔH_f, kcal/mol:	64.23
Dipole, Da:	6.26
IP(EA), eV:	-8.81(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C2=NC(=NO2)C(CN3CCCCC3)N

DOS

IR

Vibrations