2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C25H24FN7O2 — CID 71667434

IUPAC2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C25H24FN7O2/c1-35-21-9-5-18(6-10-21)23-29-24(19-3-7-20(26)8-4-19)33(30-23)17-22(34)31-13-15-32(16-14-31)25-27-11-2-12-28-25/h2-12H,13-17H2,1H3
InChIKeyRHWZYKOUPYXEMJ-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.90
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71667434) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71667434
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C25H24FN7O2/c1-35-21-9-5-18(6-10-21)23-29-24(19-3-7-20(26)8-4-19)33(30-23)17-22(34)31-13-15-32(16-14-31)25-27-11-2-12-28-25/h2-12H,13-17H2,1H3
InChIKeyRHWZYKOUPYXEMJ-UHFFFAOYSA-N
XLogP2.90
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71667434) is 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RHWZYKOUPYXEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-35-21-9-5-18(6-10-21)23-29-24(19-3-7-20(26)8-4-19)33(30-23)17-22(34)31-13-15-32(16-14-31)25-27-11-2-12-28-25/h2-12H,13-17H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 473.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).