Geometry & MOs

Info

ID:	40982
PubChem CID:	8145063
Reduced:	OSN2H18C19 (1)
Stoich.:	ABC2D18E19 (1)
Weight, g/mol:	378.152575
ΔH_f, kcal/mol:	9.82
Dipole, Da:	6.45
IP(EA), eV:	-8.86(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)SC3=CC4=C(CCC4)C=C3

DOS

IR

Vibrations