3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

C22H22ClN7O4S — CID 41245629

IUPAC3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H22ClN7O4S/c1-33-17-7-8-18(34-2)19(13-17)35(31,32)29-11-9-28(10-12-29)21-20-22(25-14-24-21)30(27-26-20)16-5-3-15(23)4-6-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKWPMYBJCIBGNGK-UHFFFAOYSA-N
MW515.98 g/mol
LogP2.39
Rot. Bonds6

About 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine

3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 41245629) has the molecular formula C22H22ClN7O4S and a molecular weight of 515.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID41245629
Molecular FormulaC22H22ClN7O4S
Molecular Weight515.98 g/mol
Exact Mass515.11
IUPAC Name3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H22ClN7O4S/c1-33-17-7-8-18(34-2)19(13-17)35(31,32)29-11-9-28(10-12-29)21-20-22(25-14-24-21)30(27-26-20)16-5-3-15(23)4-6-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKWPMYBJCIBGNGK-UHFFFAOYSA-N
XLogP2.39
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 18588184
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
1-(3-chlorophenyl)-4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784414
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
2-(4-chlorophenoxy)-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244139
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 41245589

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (CID 41245629) is 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is KWPMYBJCIBGNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O4S/c1-33-17-7-8-18(34-2)19(13-17)35(31,32)29-11-9-28(10-12-29)21-20-22(25-14-24-21)30(27-26-20)16-5-3-15(23)4-6-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 515.98 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 41245629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).