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

C16H13FN4O — CID 29108853

IUPAC(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3
InChIInChI=1S/C16H13FN4O/c1-9-18-16-19-14-6-11(10-2-4-12(17)5-3-10)7-15(22)13(14)8-21(16)20-9/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyYQGRLKIOENUARS-NSHDSACASA-N
MW296.31 g/mol
LogP2.48
Rot. Bonds1

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

(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29108853) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID29108853
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3
InChIInChI=1S/C16H13FN4O/c1-9-18-16-19-14-6-11(10-2-4-12(17)5-3-10)7-15(22)13(14)8-21(16)20-9/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyYQGRLKIOENUARS-NSHDSACASA-N
XLogP2.48
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652597
(6S)-6-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108906
(6S)-6-(4-methylphenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421022
(6S)-2,6-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100674
(6S)-6-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108881
(6R)-2-(4-chlorophenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29100671
(6S)-6-phenyl-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 25421002
(6R)-6-(4-methoxyphenyl)-2-propyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108952
2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 16652663
(6R)-2-(4-methylphenyl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29108985
(6R)-2-ethyl-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 7647779
6-(4-chlorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503579

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29108853) is (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1ccc(F)cc1)C3.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YQGRLKIOENUARS-NSHDSACASA-N. The full InChI is InChI=1S/C16H13FN4O/c1-9-18-16-19-14-6-11(10-2-4-12(17)5-3-10)7-15(22)13(14)8-21(16)20-9/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 296.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29108853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).