Geometry & MOs

Info

ID:	122426
PubChem CID:	50806232
Reduced:	SN5O5H21C22 (1)
Stoich.:	AB5C5D21E22 (1)
Weight, g/mol:	440.070989
ΔH_f, kcal/mol:	-66.67
Dipole, Da:	7.27
IP(EA), eV:	-8.26(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=CN(C3=O)C4=CC(=CC=C4)OC)OC

DOS

IR

Vibrations