Geometry & MOs

Info

ID:	182158
PubChem CID:	76854509
Reduced:	SO2N3C20H27 (1)
Stoich.:	AB2C3D20E27 (1)
Weight, g/mol:	467.179124
ΔH_f, kcal/mol:	-65.5
Dipole, Da:	6.72
IP(EA), eV:	-8.55(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluorophenyl)-2-[(4-methyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

C1CCN(C(C1)CCO)CC2NC3C(C=C(S3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations