Geometry & MOs

Info

ID:	183081
PubChem CID:	76976330
Reduced:	O2N4C13H20 (1)
Stoich.:	A2B4C13D20 (1)
Weight, g/mol:	237.037211
ΔH_f, kcal/mol:	14.8
Dipole, Da:	2.8
IP(EA), eV:	-8.45(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(3-fluorophenyl)ethyl]-5-sulfanylidene-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1(CN(CCO1)CC2C=CC=NC2=C(N)N=O)C

DOS

IR

Vibrations