Geometry & MOs

Info

ID:	252966
PubChem CID:	103115226
Reduced:	O4N5C12H17 (1)
Stoich.:	A4B5C12D17 (1)
Weight, g/mol:	295.110296
ΔH_f, kcal/mol:	-86.4
Dipole, Da:	3.29
IP(EA), eV:	-9.76(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-ethylsulfanylpropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCOCC(CN1C(=C(N=N1)C(=O)O)C2=CN(N=C2)C)O

DOS

IR

Vibrations