3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid

C6H6N4O2 — CID 22239330

IUPAC3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid
SMILESCc1nnc2cc(C(=O)O)[nH]n12
InChIInChI=1S/C6H6N4O2/c1-3-7-8-5-2-4(6(11)12)9-10(3)5/h2,9H,1H3,(H,11,12)
InChIKeyIHIFVOXSEVTXQR-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.06
Rot. Bonds1

About 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid

3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid (PubChem CID 22239330) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid
PubChem CID22239330
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid
SMILESCc1nnc2cc(C(=O)O)[nH]n12
InChIInChI=1S/C6H6N4O2/c1-3-7-8-5-2-4(6(11)12)9-10(3)5/h2,9H,1H3,(H,11,12)
InChIKeyIHIFVOXSEVTXQR-UHFFFAOYSA-N
XLogP0.06
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid?
The IUPAC name of 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid (CID 22239330) is 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid.
What is the SMILES notation for 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid?
The canonical SMILES for 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid is Cc1nnc2cc(C(=O)O)[nH]n12.
What is the InChIKey of 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid?
The InChIKey is IHIFVOXSEVTXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-3-7-8-5-2-4(6(11)12)9-10(3)5/h2,9H,1H3,(H,11,12).
What are the key properties of 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid?
3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid has a molecular weight of 166.14 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid is sourced from PubChem (CID 22239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).