1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid

C9H6N6O3 — CID 137049310

IUPAC1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nn3cccc3c(=O)[nH]2)nn1
InChIInChI=1S/C9H6N6O3/c16-7-6-2-1-3-14(6)12-9(10-7)15-4-5(8(17)18)11-13-15/h1-4H,(H,17,18)(H,10,12,16)
InChIKeyUASQMQBNOAYACJ-UHFFFAOYSA-N
MW246.19 g/mol
LogP-0.70
Rot. Bonds2

About 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid

1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid (PubChem CID 137049310) has the molecular formula C9H6N6O3 and a molecular weight of 246.19 g/mol. Its IUPAC name is 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid
PubChem CID137049310
Molecular FormulaC9H6N6O3
Molecular Weight246.19 g/mol
Exact Mass246.05
IUPAC Name1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2nn3cccc3c(=O)[nH]2)nn1
InChIInChI=1S/C9H6N6O3/c16-7-6-2-1-3-14(6)12-9(10-7)15-4-5(8(17)18)11-13-15/h1-4H,(H,17,18)(H,10,12,16)
InChIKeyUASQMQBNOAYACJ-UHFFFAOYSA-N
XLogP-0.70
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid (CID 137049310) is 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2nn3cccc3c(=O)[nH]2)nn1.
What is the InChIKey of 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid?
The InChIKey is UASQMQBNOAYACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O3/c16-7-6-2-1-3-14(6)12-9(10-7)15-4-5(8(17)18)11-13-15/h1-4H,(H,17,18)(H,10,12,16).
What are the key properties of 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid?
1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid has a molecular weight of 246.19 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 137049310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).