2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid

C13H12N6O3 — CID 82555054

IUPAC2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid
SMILESNc1ccccc1Cc1nn2cnnc2n(CC(=O)O)c1=O
InChIInChI=1S/C13H12N6O3/c14-9-4-2-1-3-8(9)5-10-12(22)18(6-11(20)21)13-16-15-7-19(13)17-10/h1-4,7H,5-6,14H2,(H,20,21)
InChIKeyJAGKELCJQUDQRI-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.46
Rot. Bonds4

About 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid

2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid (PubChem CID 82555054) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid
PubChem CID82555054
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid
SMILESNc1ccccc1Cc1nn2cnnc2n(CC(=O)O)c1=O
InChIInChI=1S/C13H12N6O3/c14-9-4-2-1-3-8(9)5-10-12(22)18(6-11(20)21)13-16-15-7-19(13)17-10/h1-4,7H,5-6,14H2,(H,20,21)
InChIKeyJAGKELCJQUDQRI-UHFFFAOYSA-N
XLogP-0.46
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid?
The IUPAC name of 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid (CID 82555054) is 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid is Nc1ccccc1Cc1nn2cnnc2n(CC(=O)O)c1=O.
What is the InChIKey of 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid?
The InChIKey is JAGKELCJQUDQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c14-9-4-2-1-3-8(9)5-10-12(22)18(6-11(20)21)13-16-15-7-19(13)17-10/h1-4,7H,5-6,14H2,(H,20,21).
What are the key properties of 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid?
2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid has a molecular weight of 300.28 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-aminophenyl)methyl]-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl]acetic acid is sourced from PubChem (CID 82555054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).