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

C14H15FN4O2 — CID 137027634

IUPAC1-[(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
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-/m1/s1
InChIKeyPYPDXEXSLFDNKM-MBNYWOFBSA-N
MW290.30 g/mol
LogP1.35
Rot. Bonds2

About 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

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 (PubChem CID 137027634) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID137027634
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name1-[(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
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-/m1/s1
InChIKeyPYPDXEXSLFDNKM-MBNYWOFBSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@H]1[C@H](c2ccc(F)cc2)n2ncnc2N[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is PYPDXEXSLFDNKM-MBNYWOFBSA-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-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 137027634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).