1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone

C22H20FN7O — CID 22585301

IUPAC1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN7O/c23-17-6-8-18(9-7-17)30-22-20(26-27-30)21(24-15-25-22)29-12-10-28(11-13-29)19(31)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyLSJAJUYQPOAHSM-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.24
Rot. Bonds4

About 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 22585301) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID22585301
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H20FN7O/c23-17-6-8-18(9-7-17)30-22-20(26-27-30)21(24-15-25-22)29-12-10-28(11-13-29)19(31)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeyLSJAJUYQPOAHSM-UHFFFAOYSA-N
XLogP2.24
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 22585306
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523173
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42099630
2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244177
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844861
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970
3-cyclohexyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 41232644

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone (CID 22585301) is 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is LSJAJUYQPOAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-17-6-8-18(9-7-17)30-22-20(26-27-30)21(24-15-25-22)29-12-10-28(11-13-29)19(31)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2.
What are the key properties of 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 417.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 22585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).