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

C14H15FN4O2 — CID 136754630

IUPAC1-[(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
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)n2ncnc2N[C@@]1(C)O
InChIInChI=1S/C14H15FN4O2/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)/t11-,12+,14-/m0/s1
InChIKeyPYPDXEXSLFDNKM-SCRDCRAPSA-N
MW290.30 g/mol
LogP1.35
Rot. Bonds2

About 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

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 (PubChem CID 136754630) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID136754630
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name1-[(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
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)n2ncnc2N[C@@]1(C)O
InChIInChI=1S/C14H15FN4O2/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)/t11-,12+,14-/m0/s1
InChIKeyPYPDXEXSLFDNKM-SCRDCRAPSA-N
XLogP1.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2324768
(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7067683
(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-[(5R,7R)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide
CID 135814079
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313
(6S,9R)-9-(4-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)n2ncnc2N[C@@]1(C)O.
What is the InChIKey of 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?
The InChIKey is PYPDXEXSLFDNKM-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H15FN4O2/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)/t11-,12+,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 290.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136754630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).