Geometry & MOs

Info

ID:	57604
PubChem CID:	22425939
Reduced:	SO3N4H26C27 (1)
Stoich.:	AB3C4D26E27 (1)
Weight, g/mol:	517.9979
ΔH_f, kcal/mol:	10.38
Dipole, Da:	6.62
IP(EA), eV:	-8.83(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(4-bromophenyl)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N=C(NN2C1C3=CC=C(C=C3)OC)SCC4=CC5=CC=CC=C5C=C4)C

DOS

IR

Vibrations