Geometry & MOs

Info

ID:	41605
PubChem CID:	8146482
Reduced:	SO3N4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	-34.73
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783898
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-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=C(C=C3)OC)CC=C

DOS

IR

Vibrations