1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

C22H23FN4O — CID 6501192

IUPAC1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
SMILESCCCC(=O)N1c2ncnn2C(c2ccc(F)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C22H23FN4O/c1-3-4-21(28)26-19(16-7-5-15(2)6-8-16)13-20(27-22(26)24-14-25-27)17-9-11-18(23)12-10-17/h5-12,14,19-20H,3-4,13H2,1-2H3
InChIKeyIAXGXIUYDAXKDR-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.59
Rot. Bonds4

About 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (PubChem CID 6501192) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
PubChem CID6501192
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
SMILESCCCC(=O)N1c2ncnn2C(c2ccc(F)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C22H23FN4O/c1-3-4-21(28)26-19(16-7-5-15(2)6-8-16)13-20(27-22(26)24-14-25-27)17-9-11-18(23)12-10-17/h5-12,14,19-20H,3-4,13H2,1-2H3
InChIKeyIAXGXIUYDAXKDR-UHFFFAOYSA-N
XLogP4.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The IUPAC name of 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (CID 6501192) is 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The canonical SMILES for 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is CCCC(=O)N1c2ncnn2C(c2ccc(F)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The InChIKey is IAXGXIUYDAXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-3-4-21(28)26-19(16-7-5-15(2)6-8-16)13-20(27-22(26)24-14-25-27)17-9-11-18(23)12-10-17/h5-12,14,19-20H,3-4,13H2,1-2H3.
What are the key properties of 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one has a molecular weight of 378.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 6501192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).