Geometry & MOs

Info

ID:	40972
PubChem CID:	8145042
Reduced:	SO2N3H15C17 (1)
Stoich.:	AB2C3D15E17 (1)
Weight, g/mol:	424.180721
ΔH_f, kcal/mol:	55.35
Dipole, Da:	9.56
IP(EA), eV:	-9.16(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)SCC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations