2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid

C13H11N5O2 — CID 743046

IUPAC2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n2ncnc2n1
InChIInChI=1S/C13H11N5O2/c1-8-6-11(18-13(16-8)14-7-15-18)17-10-5-3-2-4-9(10)12(19)20/h2-7,17H,1H3,(H,19,20)
InChIKeyFDSRVDAVPHJKDL-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.87
Rot. Bonds3

About 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid

2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid (PubChem CID 743046) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
PubChem CID743046
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)n2ncnc2n1
InChIInChI=1S/C13H11N5O2/c1-8-6-11(18-13(16-8)14-7-15-18)17-10-5-3-2-4-9(10)12(19)20/h2-7,17H,1H3,(H,19,20)
InChIKeyFDSRVDAVPHJKDL-UHFFFAOYSA-N
XLogP1.87
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid (CID 743046) is 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)n2ncnc2n1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The InChIKey is FDSRVDAVPHJKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8-6-11(18-13(16-8)14-7-15-18)17-10-5-3-2-4-9(10)12(19)20/h2-7,17H,1H3,(H,19,20).
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid is sourced from PubChem (CID 743046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).