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

C20H18FN7O2S — CID 26844861

IUPAC7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C20H18FN7O2S/c21-15-6-8-17(9-7-15)31(29,30)27-12-10-26(11-13-27)19-18-20(23-14-22-19)28(25-24-18)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyWSJLVNCTEWPIIQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.86
Rot. Bonds4

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

7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine (PubChem CID 26844861) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
PubChem CID26844861
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC Name7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C20H18FN7O2S/c21-15-6-8-17(9-7-15)31(29,30)27-12-10-26(11-13-27)19-18-20(23-14-22-19)28(25-24-18)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyWSJLVNCTEWPIIQ-UHFFFAOYSA-N
XLogP1.86
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.86
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-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844856
N,N-dimethyl-4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-sulfonamide
CID 30680638
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 41245589
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
3-(3-fluorophenyl)-7-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 16811433
7-[4-(benzenesulfonyl)piperazin-1-yl]-3-benzyltriazolo[4,5-d]pyrimidine
CID 26844974
3-(3-methoxyphenyl)-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245660
(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42099630
7-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 163346665
7-(3,6-dihydro-2H-pyridin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
CID 171334834

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine (CID 26844861) is 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine is O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
The InChIKey is WSJLVNCTEWPIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c21-15-6-8-17(9-7-15)31(29,30)27-12-10-26(11-13-27)19-18-20(23-14-22-19)28(25-24-18)16-4-2-1-3-5-16/h1-9,14H,10-13H2.
What are the key properties of 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine?
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine has a molecular weight of 439.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 26844861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).