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

C20H17F2N7O2S — CID 26844925

IUPAC3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C20H17F2N7O2S/c21-14-4-6-17(7-5-14)32(30,31)28-10-8-27(9-11-28)19-18-20(24-13-23-19)29(26-25-18)16-3-1-2-15(22)12-16/h1-7,12-13H,8-11H2
InChIKeySSZXODRMFPLJRV-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.00
Rot. Bonds4

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

3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (PubChem CID 26844925) has the molecular formula C20H17F2N7O2S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
PubChem CID26844925
Molecular FormulaC20H17F2N7O2S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Name3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C20H17F2N7O2S/c21-14-4-6-17(7-5-14)32(30,31)28-10-8-27(9-11-28)19-18-20(24-13-23-19)29(26-25-18)16-3-1-2-15(22)12-16/h1-7,12-13H,8-11H2
InChIKeySSZXODRMFPLJRV-UHFFFAOYSA-N
XLogP2.00
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844861
3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 16811433
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 41245589
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
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
(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 18588098
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099658
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine (CID 26844925) is 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is SSZXODRMFPLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2S/c21-14-4-6-17(7-5-14)32(30,31)28-10-8-27(9-11-28)19-18-20(24-13-23-19)29(26-25-18)16-3-1-2-15(22)12-16/h1-7,12-13H,8-11H2.
What are the key properties of 3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine?
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 457.47 g/mol, XLogP of 2.00, 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-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 26844925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).