Geometry & MOs

Info

ID:	41599
PubChem CID:	8146425
Reduced:	OSN3C23H28 (1)
Stoich.:	ABC3D23E28 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	35.31
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.855022
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C[NH+](CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2)C5CC5

DOS

IR

Vibrations