Geometry & MOs

Info

ID:	41009
PubChem CID:	8145113
Reduced:	SO3N4C19H26 (1)
Stoich.:	AB3C4D19E26 (1)
Weight, g/mol:	404.188212
ΔH_f, kcal/mol:	-70.76
Dipole, Da:	5.51
IP(EA), eV:	-8.12(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations