Geometry & MOs

Info

ID:	41564
PubChem CID:	8146322
Reduced:	ClSO2N4C19H26 (1)
Stoich.:	ABC2D4E19F26 (1)
Weight, g/mol:	408.138675
ΔH_f, kcal/mol:	-29.22
Dipole, Da:	3.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816304
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-(4-chlorophenyl)-4-ethyl-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)Cl

DOS

IR

Vibrations