Geometry & MOs

Info

ID:	132851
PubChem CID:	51432926
Reduced:	OSN6C19H22 (1)
Stoich.:	ABC6D19E22 (1)
Weight, g/mol:	402.093266
ΔH_f, kcal/mol:	49.81
Dipole, Da:	6.14
IP(EA), eV:	-8.73(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CN2C=C(N=C2C=C1)CSC3=NN=C4N3C5CCCCC5C(=O)N4C

DOS

IR

Vibrations