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

C15H17N7O2S — CID 26844856

IUPAC7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C15H17N7O2S/c1-25(23,24)21-9-7-20(8-10-21)14-13-15(17-11-16-14)22(19-18-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyLFHCAIOBVJMPHY-UHFFFAOYSA-N
MW359.42 g/mol
LogP0.29
Rot. Bonds3

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

7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine (PubChem CID 26844856) has the molecular formula C15H17N7O2S and a molecular weight of 359.42 g/mol. Its IUPAC name is 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
PubChem CID26844856
Molecular FormulaC15H17N7O2S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C15H17N7O2S/c1-25(23,24)21-9-7-20(8-10-21)14-13-15(17-11-16-14)22(19-18-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyLFHCAIOBVJMPHY-UHFFFAOYSA-N
XLogP0.29
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine (CID 26844856) is 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine is CS(=O)(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine?
The InChIKey is LFHCAIOBVJMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2S/c1-25(23,24)21-9-7-20(8-10-21)14-13-15(17-11-16-14)22(19-18-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine?
7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine has a molecular weight of 359.42 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylpiperazin-1-yl)-3-phenyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 26844856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).