1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C14H15BrN4O2 — CID 135798656

IUPAC1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Br)cc2)n2ncnc2NC1(C)O
InChIInChI=1S/C14H15BrN4O2/c1-8(20)11-12(9-3-5-10(15)6-4-9)19-13(16-7-17-19)18-14(11,2)21/h3-7,11-12,21H,1-2H3,(H,16,17,18)
InChIKeyLXZVFRARGFGKOF-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.97
Rot. Bonds2

About 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135798656) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135798656
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Br)cc2)n2ncnc2NC1(C)O
InChIInChI=1S/C14H15BrN4O2/c1-8(20)11-12(9-3-5-10(15)6-4-9)19-13(16-7-17-19)18-14(11,2)21/h3-7,11-12,21H,1-2H3,(H,16,17,18)
InChIKeyLXZVFRARGFGKOF-UHFFFAOYSA-N
XLogP1.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5S,6S,7S)-7-(4-fluorophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 136754630
1-[(5R,6R,7R)-7-(4-fluorophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 137027634
2-methoxyethyl (5R,6S,7R)-7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2421704
2-methoxyethyl 7-[4-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5037637
(5R,6S,7R)-7-(1,5-dimethylpyrazol-4-yl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135949902
4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
CID 3851972
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4195585
(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
CID 135837189
N-(4-bromophenyl)-2-(5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135629415
(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1184011
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667763

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 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) is 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1C(c2ccc(Br)cc2)n2ncnc2NC1(C)O.
What is the InChIKey of 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is LXZVFRARGFGKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-8(20)11-12(9-3-5-10(15)6-4-9)19-13(16-7-17-19)18-14(11,2)21/h3-7,11-12,21H,1-2H3,(H,16,17,18).
What are the key properties of 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 351.20 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135798656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).