Geometry & MOs

Info

ID:	182161
PubChem CID:	76854686
Reduced:	OSN4C20H28 (1)
Stoich.:	ABC4D20E28 (1)
Weight, g/mol:	485.171931
ΔH_f, kcal/mol:	-13.73
Dipole, Da:	2.05
IP(EA), eV:	-8.5(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCSC1=NNC2N1C3CCCCC3C(=O)N2C4=C(C=C(C=C4)C)C

DOS

IR

Vibrations