Geometry & MOs

Info

ID:	41566
PubChem CID:	8146327
Reduced:	ON4C17H18 (1)
Stoich.:	AB4C17D18 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	44.42
Dipole, Da:	1.48
IP(EA), eV:	-9.1(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=CC(=C1NC(=O)CN2C3=CC=CC=C3N=N2)C

DOS

IR

Vibrations