(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H14F2N4O — CID 135568982

IUPAC(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C16H14F2N4O/c1-8-19-16-20-12-3-2-4-13(23)14(12)15(22(16)21-8)9-5-10(17)7-11(18)6-9/h5-7,15H,2-4H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyGYJISTGIVNUIHE-HNNXBMFYSA-N
MW316.31 g/mol
LogP2.89
Rot. Bonds1

About (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135568982) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135568982
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C16H14F2N4O/c1-8-19-16-20-12-3-2-4-13(23)14(12)15(22(16)21-8)9-5-10(17)7-11(18)6-9/h5-7,15H,2-4H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyGYJISTGIVNUIHE-HNNXBMFYSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9R)-9-(3,5-difluorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135568999
2-benzylsulfanyl-9-(3,5-difluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4886727
(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582208
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(9S)-9-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135910648
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
(9R)-9-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 758592
2-(2-methylphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135813448
2-(2-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822982

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135568982) is (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is GYJISTGIVNUIHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-8-19-16-20-12-3-2-4-13(23)14(12)15(22(16)21-8)9-5-10(17)7-11(18)6-9/h5-7,15H,2-4H2,1H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 316.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135568982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).