Geometry & MOs

Info

ID:	41603
PubChem CID:	8146473
Reduced:	SO3N4C20H29 (1)
Stoich.:	AB3C4D20E29 (1)
Weight, g/mol:	404.188212
ΔH_f, kcal/mol:	-60.12
Dipole, Da:	6.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.805510
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCC[C@@H](C2)C(=O)OCC)C3=CC=C(C=C3)OC

DOS

IR

Vibrations