Geometry & MOs

Info

ID:	41579
PubChem CID:	8146370
Reduced:	SO2N4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-14.99
Dipole, Da:	5.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819283
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[(3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C)C3=CC=CC=C3

DOS

IR

Vibrations