Geometry & MOs

Info

ID:	41613
PubChem CID:	8146558
Reduced:	SO2N4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-11.76
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811544
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[4-(2-methylphenyl)-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)C3=CC=CC=C3C

DOS

IR

Vibrations