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

C22H23FN4O2 — CID 6501200

IUPAC1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1
InChIInChI=1S/C22H23FN4O2/c1-14(2)21(28)26-19(15-6-10-18(29-3)11-7-15)12-20(27-22(26)24-13-25-27)16-4-8-17(23)9-5-16/h4-11,13-14,19-20H,12H2,1-3H3
InChIKeyYXRMEELMJKOFOZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.15
Rot. Bonds4

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

1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one (PubChem CID 6501200) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
PubChem CID6501200
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1
InChIInChI=1S/C22H23FN4O2/c1-14(2)21(28)26-19(15-6-10-18(29-3)11-7-15)12-20(27-22(26)24-13-25-27)16-4-8-17(23)9-5-16/h4-11,13-14,19-20H,12H2,1-3H3
InChIKeyYXRMEELMJKOFOZ-UHFFFAOYSA-N
XLogP4.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one (CID 6501200) is 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one is COc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2C(=O)C(C)C)cc1.
What is the InChIKey of 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one?
The InChIKey is YXRMEELMJKOFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14(2)21(28)26-19(15-6-10-18(29-3)11-7-15)12-20(27-22(26)24-13-25-27)16-4-8-17(23)9-5-16/h4-11,13-14,19-20H,12H2,1-3H3.
What are the key properties of 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one?
1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one has a molecular weight of 394.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 6501200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).