Geometry & MOs

Info

ID:	253933
PubChem CID:	103121667
Reduced:	SN4O4C8H12 (1)
Stoich.:	AB4C4D8E12 (1)
Weight, g/mol:	277.081104
ΔH_f, kcal/mol:	-115.28
Dipole, Da:	4.64
IP(EA), eV:	-10.72(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CC1N2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations