Geometry & MOs

Info

ID:	41614
PubChem CID:	8146559
Reduced:	SO2N4C18H24 (1)
Stoich.:	AB2C4D18E24 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-24.72
Dipole, Da:	4.66
IP(EA), eV:	-8.33(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCCN(C1)CN2C(=S)N(C=N2)C3=CC=CC=C3C

DOS

IR

Vibrations