(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H19FN4OS — CID 2153559

IUPAC(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCC=C2Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C22H19FN4OS/c23-16-10-5-4-9-15(16)13-29-22-25-21-24-17-11-6-12-18(28)19(17)20(27(21)26-22)14-7-2-1-3-8-14/h1-5,7-11,19-20H,6,12-13H2,(H,24,25,26)/t19-,20-/m1/s1
InChIKeyTZABHPIBKKFAEY-WOJBJXKFSA-N
MW406.49 g/mol
LogP4.59
Rot. Bonds4

About (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2153559) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2153559
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCC=C2Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C22H19FN4OS/c23-16-10-5-4-9-15(16)13-29-22-25-21-24-17-11-6-12-18(28)19(17)20(27(21)26-22)14-7-2-1-3-8-14/h1-5,7-11,19-20H,6,12-13H2,(H,24,25,26)/t19-,20-/m1/s1
InChIKeyTZABHPIBKKFAEY-WOJBJXKFSA-N
XLogP4.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(8aS,9R)-2-benzylsulfanyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034941
(9R)-9-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718179
(9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136842898
(9S)-9-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730818
(8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034973
(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035632
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136730824
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135893739
2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135424265
4-[6-cyclohexyloxycarbonyl-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135791632

Frequently Asked Questions

What is the IUPAC name of (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2153559) is (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCC=C2Nc3nc(SCc4ccccc4F)nn3[C@H](c3ccccc3)[C@@H]12.
What is the InChIKey of (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is TZABHPIBKKFAEY-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-16-10-5-4-9-15(16)13-29-22-25-21-24-17-11-6-12-18(28)19(17)20(27(21)26-22)14-7-2-1-3-8-14/h1-5,7-11,19-20H,6,12-13H2,(H,24,25,26)/t19-,20-/m1/s1.
What are the key properties of (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 406.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2153559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).