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

C15H13BrN4O — CID 4195585

IUPAC9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCC=C2Nc3ncnn3C(c3ccc(Br)cc3)C12
InChIInChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h2,4-8,13-14H,1,3H2,(H,17,18,19)
InChIKeyZCOOIIRCODJZFZ-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.92
Rot. Bonds1

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

9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4195585) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4195585
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCC=C2Nc3ncnn3C(c3ccc(Br)cc3)C12
InChIInChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h2,4-8,13-14H,1,3H2,(H,17,18,19)
InChIKeyZCOOIIRCODJZFZ-UHFFFAOYSA-N
XLogP2.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

9-(3-methoxy-4-phenylmethoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4608860
(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038045
(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033706
(9S)-9-(4-bromophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694120
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029973
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
(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
1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135798656
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
(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
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4195585) is 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCC=C2Nc3ncnn3C(c3ccc(Br)cc3)C12.
What is the InChIKey of 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZCOOIIRCODJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)21)19-15-17-8-18-20(14)15/h2,4-8,13-14H,1,3H2,(H,17,18,19).
What are the key properties of 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 345.20 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4195585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).