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

C22H19ClFN7O — CID 41243798

IUPAC2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C22H19ClFN7O/c23-16-6-4-15(5-7-16)12-19(32)29-8-10-30(11-9-29)21-20-22(26-14-25-21)31(28-27-20)18-3-1-2-17(24)13-18/h1-7,13-14H,8-12H2
InChIKeyYWIDNAXLMCTUSR-UHFFFAOYSA-N
MW451.89 g/mol
LogP2.89
Rot. Bonds4

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

2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 41243798) has the molecular formula C22H19ClFN7O and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID41243798
Molecular FormulaC22H19ClFN7O
Molecular Weight451.89 g/mol
Exact Mass451.13
IUPAC Name2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C22H19ClFN7O/c23-16-6-4-15(5-7-16)12-19(32)29-8-10-30(11-9-29)21-20-22(26-14-25-21)31(28-27-20)18-3-1-2-17(24)13-18/h1-7,13-14H,8-12H2
InChIKeyYWIDNAXLMCTUSR-UHFFFAOYSA-N
XLogP2.89
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.89
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-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 18588098
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099658
2-benzylsulfanyl-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244177
2-(4-chlorophenoxy)-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244139
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
4-chloro-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
CID 42523153
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 41243798) is 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is YWIDNAXLMCTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O/c23-16-6-4-15(5-7-16)12-19(32)29-8-10-30(11-9-29)21-20-22(26-14-25-21)31(28-27-20)18-3-1-2-17(24)13-18/h1-7,13-14H,8-12H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 451.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 41243798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).