3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid

C13H11N5O2 — CID 743045

IUPAC3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)n2ncnc2n1
InChIInChI=1S/C13H11N5O2/c1-8-5-11(18-13(16-8)14-7-15-18)17-10-4-2-3-9(6-10)12(19)20/h2-7,17H,1H3,(H,19,20)
InChIKeyMMEYTYYSODYYLB-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.87
Rot. Bonds3

About 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid

3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid (PubChem CID 743045) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
PubChem CID743045
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)n2ncnc2n1
InChIInChI=1S/C13H11N5O2/c1-8-5-11(18-13(16-8)14-7-15-18)17-10-4-2-3-9(6-10)12(19)20/h2-7,17H,1H3,(H,19,20)
InChIKeyMMEYTYYSODYYLB-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 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid (CID 743045) is 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)n2ncnc2n1.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
The InChIKey is MMEYTYYSODYYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-8-5-11(18-13(16-8)14-7-15-18)17-10-4-2-3-9(6-10)12(19)20/h2-7,17H,1H3,(H,19,20).
What are the key properties of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid?
3-[(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 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoic acid is sourced from PubChem (CID 743045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).