(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid

C11H13N5O2 — CID 120964867

IUPAC(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@H]2C(=O)O)n2ncnc2n1
InChIInChI=1S/C11H13N5O2/c1-7-5-9(16-11(14-7)12-6-13-16)15-4-2-3-8(15)10(17)18/h5-6,8H,2-4H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyPXFNYKPDJXMTLO-QMMMGPOBSA-N
MW247.26 g/mol
LogP0.49
Rot. Bonds2

About (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid (PubChem CID 120964867) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid
PubChem CID120964867
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(N2CCC[C@H]2C(=O)O)n2ncnc2n1
InChIInChI=1S/C11H13N5O2/c1-7-5-9(16-11(14-7)12-6-13-16)15-4-2-3-8(15)10(17)18/h5-6,8H,2-4H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyPXFNYKPDJXMTLO-QMMMGPOBSA-N
XLogP0.49
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 42917859
7-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103198220
5-methyl-7-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5302733
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-2-carbaldehyde
CID 62663961
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-ol
CID 18191380
(3S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 94173217
7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 97221913
7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 63389962
1-(6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61225686
(3S)-N-cyclopentyl-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 51687580
methyl 2-methyl-2-[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]propanoate
CID 133444639
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25247790

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid (CID 120964867) is (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid is Cc1cc(N2CCC[C@H]2C(=O)O)n2ncnc2n1.
What is the InChIKey of (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PXFNYKPDJXMTLO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-5-9(16-11(14-7)12-6-13-16)15-4-2-3-8(15)10(17)18/h5-6,8H,2-4H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120964867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).