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

C21H20BrN7O2S — CID 41245589

IUPAC7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C21H20BrN7O2S/c1-15-2-6-17(7-3-15)29-21-19(25-26-29)20(23-14-24-21)27-10-12-28(13-11-27)32(30,31)18-8-4-16(22)5-9-18/h2-9,14H,10-13H2,1H3
InChIKeyCIRUEKYYXLJTQO-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.79
Rot. Bonds4

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

7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine (PubChem CID 41245589) has the molecular formula C21H20BrN7O2S and a molecular weight of 514.41 g/mol. Its IUPAC name is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
PubChem CID41245589
Molecular FormulaC21H20BrN7O2S
Molecular Weight514.41 g/mol
Exact Mass513.06
IUPAC Name7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
SMILESCc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C21H20BrN7O2S/c1-15-2-6-17(7-3-15)29-21-19(25-26-29)20(23-14-24-21)27-10-12-28(13-11-27)32(30,31)18-8-4-16(22)5-9-18/h2-9,14H,10-13H2,1H3
InChIKeyCIRUEKYYXLJTQO-UHFFFAOYSA-N
XLogP2.79
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.79
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
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844862
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
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
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
CID 16811312
7-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidine
CID 18588184
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245629
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 16811334
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine (CID 41245589) is 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine is Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)ncnc32)cc1.
What is the InChIKey of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
The InChIKey is CIRUEKYYXLJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O2S/c1-15-2-6-17(7-3-15)29-21-19(25-26-29)20(23-14-24-21)27-10-12-28(13-11-27)32(30,31)18-8-4-16(22)5-9-18/h2-9,14H,10-13H2,1H3.
What are the key properties of 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine?
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine has a molecular weight of 514.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 41245589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).