Geometry & MOs

Info

ID:	253953
PubChem CID:	103121799
Reduced:	ON6C12H14 (1)
Stoich.:	AB6C12D14 (1)
Weight, g/mol:	311.042131
ΔH_f, kcal/mol:	90.43
Dipole, Da:	3.59
IP(EA), eV:	-9.67(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC(C1=NOC(=N1)C2=C3C=NC=CN3N=C2)N

DOS

IR

Vibrations