Geometry & MOs

Info

ID:	41589
PubChem CID:	8146411
Reduced:	SCl2O2N4C17H21 (1)
Stoich.:	AB2C2D4E17F21 (1)
Weight, g/mol:	414.068402
ΔH_f, kcal/mol:	-24.92
Dipole, Da:	13.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.130818
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N=C(N2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations