Geometry & MOs

Info

ID:	254219
PubChem CID:	103123483
Reduced:	O4N5C12H17 (1)
Stoich.:	A4B5C12D17 (1)
Weight, g/mol:	316.120526
ΔH_f, kcal/mol:	-116.33
Dipole, Da:	2.04
IP(EA), eV:	-9.54(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methylsulfonylpropyl)-5-piperidin-4-yltriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CNCCC1C2=C(N=NN2CC3CNC(=O)O3)C(=O)O

DOS

IR

Vibrations