2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H17FN4OS — CID 16652599

IUPAC2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccccc4)nn3cc21
InChIInChI=1S/C22H17FN4OS/c23-17-8-6-15(7-9-17)16-10-19-18(20(28)11-16)12-27-21(24-19)25-22(26-27)29-13-14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2
InChIKeyWAHXFQWTKURIRT-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.47
Rot. Bonds4

About 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652599) has the molecular formula C22H17FN4OS and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652599
Molecular FormulaC22H17FN4OS
Molecular Weight404.47 g/mol
Exact Mass404.11
IUPAC Name2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccccc4)nn3cc21
InChIInChI=1S/C22H17FN4OS/c23-17-8-6-15(7-9-17)16-10-19-18(20(28)11-16)12-27-21(24-19)25-22(26-27)29-13-14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2
InChIKeyWAHXFQWTKURIRT-UHFFFAOYSA-N
XLogP4.47
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 6500352
1-(2-Benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 3162818
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 4328979
1-(4,6-dimethylpyrimidin-2-yl)-6-(3-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16457556
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 3159876
2-methyl-6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 666897
1-(4,6-dimethylpyrimidin-2-yl)-6-(2-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2990108
6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 3161780
2-(methylthio)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3161782
2-(benzylsulfanyl)-8,9,13b,14-tetrahydro-6H-[1,2,4]triazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
CID 3811447
2-methyl-3,8-diphenyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
CID 3974222
1-[7-Methyl-2-(4-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-ethanone
CID 6485739

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652599) is 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccc(F)cc2)Cc2nc3nc(SCc4ccccc4)nn3cc21.
What is the InChIKey of 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WAHXFQWTKURIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4OS/c23-17-8-6-15(7-9-17)16-10-19-18(20(28)11-16)12-27-21(24-19)25-22(26-27)29-13-14-4-2-1-3-5-14/h1-9,12,16H,10-11,13H2.
What are the key properties of 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 404.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).