Geometry & MOs

Info

ID:	31205
PubChem CID:	855171
Reduced:	SO2N3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	331.07391
ΔH_f, kcal/mol:	-71.8
Dipole, Da:	4.52
IP(EA), eV:	-8.5(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCC1=C(C(=O)N=C(N1)SCC(=O)NC2=C(C=C(C=C2C)C)C)C

DOS

IR

Vibrations