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

C22H20F3N7O3S — CID 41245660

IUPAC3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)c1
InChIInChI=1S/C22H20F3N7O3S/c1-35-17-6-3-5-16(13-17)32-21-19(28-29-32)20(26-14-27-21)30-8-10-31(11-9-30)36(33,34)18-7-2-4-15(12-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3
InChIKeyGEOLTTIOAVMDKC-UHFFFAOYSA-N
MW519.51 g/mol
LogP2.75
Rot. Bonds5

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

3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 41245660) has the molecular formula C22H20F3N7O3S and a molecular weight of 519.51 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID41245660
Molecular FormulaC22H20F3N7O3S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCOc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)c1
InChIInChI=1S/C22H20F3N7O3S/c1-35-17-6-3-5-16(13-17)32-21-19(28-29-32)20(26-14-27-21)30-8-10-31(11-9-30)36(33,34)18-7-2-4-15(12-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3
InChIKeyGEOLTTIOAVMDKC-UHFFFAOYSA-N
XLogP2.75
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 18588184
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41244400
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 16811433
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
4-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41245027
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 7192825
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245629
[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41244926
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (CID 41245660) is 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)ncnc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is GEOLTTIOAVMDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O3S/c1-35-17-6-3-5-16(13-17)32-21-19(28-29-32)20(26-14-27-21)30-8-10-31(11-9-30)36(33,34)18-7-2-4-15(12-18)22(23,24)25/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 519.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 41245660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).