Geometry & MOs

Info

ID:	182159
PubChem CID:	76854626
Reduced:	FSO2N5C24H26 (1)
Stoich.:	ABC2D5E24F26 (1)
Weight, g/mol:	477.219846
ΔH_f, kcal/mol:	-50.14
Dipole, Da:	4.46
IP(EA), eV:	-8.91(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-dimethylphenyl)-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

CN1C2NN=C(N2C3CCCCC3C1=O)SC(C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)F

DOS

IR

Vibrations