3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

C21H17F4N7O2S — CID 16811433

IUPAC3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C21H17F4N7O2S/c22-14-4-3-5-15(12-14)32-20-18(28-29-32)19(26-13-27-20)30-8-10-31(11-9-30)35(33,34)17-7-2-1-6-16(17)21(23,24)25/h1-7,12-13H,8-11H2
InChIKeyPASNDUJCGXSKIH-UHFFFAOYSA-N
MW507.47 g/mol
LogP2.88
Rot. Bonds4

About 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 16811433) has the molecular formula C21H17F4N7O2S and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID16811433
Molecular FormulaC21H17F4N7O2S
Molecular Weight507.47 g/mol
Exact Mass507.11
IUPAC Name3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C21H17F4N7O2S/c22-14-4-3-5-15(12-14)32-20-18(28-29-32)19(26-13-27-20)30-8-10-31(11-9-30)35(33,34)17-7-2-1-6-16(17)21(23,24)25/h1-7,12-13H,8-11H2
InChIKeyPASNDUJCGXSKIH-UHFFFAOYSA-N
XLogP2.88
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844861
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 18588184
N,N-dimethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-sulfonamide
CID 30680638
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 26844743
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099658
1-(2,4-difluorophenyl)sulfonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 134017145
(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 18588098

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (CID 16811433) is 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is PASNDUJCGXSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O2S/c22-14-4-3-5-15(12-14)32-20-18(28-29-32)19(26-13-27-20)30-8-10-31(11-9-30)35(33,34)17-7-2-1-6-16(17)21(23,24)25/h1-7,12-13H,8-11H2.
What are the key properties of 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 507.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 16811433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).