Geometry & MOs

Info

ID:	54270
PubChem CID:	16957283
Reduced:	FSO3N4H21C22 (1)
Stoich.:	ABC3D4E21F22 (1)
Weight, g/mol:	408.123167
ΔH_f, kcal/mol:	-81.27
Dipole, Da:	9.14
IP(EA), eV:	-8.87(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,6-dimethyl-2-methylsulfanyl-9-[4-(trifluoromethyl)phenyl]-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)F)C(=O)/C(=C\C4=C(N(N=C4)C)C)/S2)C

DOS

IR

Vibrations