Geometry & MOs

Info

ID:	254187
PubChem CID:	103123289
Reduced:	ON2C7H12 (2)
Stoich.:	AB2C7D12 (2)
Weight, g/mol:	284.130697
ΔH_f, kcal/mol:	-60.32
Dipole, Da:	6.93
IP(EA), eV:	-9.11(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-ethylsulfanylethyl)-5-piperidin-4-yltriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC(CC)CN1C(=C(N=N1)C(=O)O)C2CCNCC2

DOS

IR

Vibrations