Geometry & MOs

Info

ID:	41010
PubChem CID:	8145115
Reduced:	SO3N4C20H28 (1)
Stoich.:	AB3C4D20E28 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	-77.17
Dipole, Da:	6.77
IP(EA), eV:	-8.18(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)CN2CCC(CC2)C(=O)OCC)C3=CC=C(C=C3)OC

DOS

IR

Vibrations