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

C14H13FN4O — CID 2791019

IUPAC1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C14H13FN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18)
InChIKeyOUOHVCRFQDJUTQ-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.30
Rot. Bonds2

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

1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2791019) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2791019
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C14H13FN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18)
InChIKeyOUOHVCRFQDJUTQ-UHFFFAOYSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2791019) is 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(F)cc1.
What is the InChIKey of 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is OUOHVCRFQDJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-8-12(9(2)20)13(10-3-5-11(15)6-4-10)19-14(18-8)16-7-17-19/h3-7,13H,1-2H3,(H,16,17,18).
What are the key properties of 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 272.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2791019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).