Geometry & MOs

Info

ID:	253515
PubChem CID:	103118942
Reduced:	N6C13H16 (1)
Stoich.:	A6B13C16 (1)
Weight, g/mol:	291.096754
ΔH_f, kcal/mol:	104.09
Dipole, Da:	3.67
IP(EA), eV:	-8.55(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[(4-nitrophenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(N(N=C1C2=C3C=NC=CN3N=C2)C)N

DOS

IR

Vibrations