3-cyano-1,2,4-triazole-3-carboxylic acid

C4H2N4O2 — CID 18000717

IUPAC3-cyano-1,2,4-triazole-3-carboxylic acid
SMILESN#CC1(C(=O)O)N=CN=N1
InChIInChI=1S/C4H2N4O2/c5-1-4(3(9)10)6-2-7-8-4/h2H,(H,9,10)
InChIKeyPYQJYIXJOSJGPY-UHFFFAOYSA-N
MW138.09 g/mol
LogP-0.22
Rot. Bonds1

About 3-cyano-1,2,4-triazole-3-carboxylic acid

3-cyano-1,2,4-triazole-3-carboxylic acid (PubChem CID 18000717) has the molecular formula C4H2N4O2 and a molecular weight of 138.09 g/mol. Its IUPAC name is 3-cyano-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1,2,4-triazole-3-carboxylic acid
PubChem CID18000717
Molecular FormulaC4H2N4O2
Molecular Weight138.09 g/mol
Exact Mass138.02
IUPAC Name3-cyano-1,2,4-triazole-3-carboxylic acid
SMILESN#CC1(C(=O)O)N=CN=N1
InChIInChI=1S/C4H2N4O2/c5-1-4(3(9)10)6-2-7-8-4/h2H,(H,9,10)
InChIKeyPYQJYIXJOSJGPY-UHFFFAOYSA-N
XLogP-0.22
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 3-cyano-1,2,4-triazole-3-carboxylic acid (CID 18000717) is 3-cyano-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 3-cyano-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 3-cyano-1,2,4-triazole-3-carboxylic acid is N#CC1(C(=O)O)N=CN=N1.
What is the InChIKey of 3-cyano-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PYQJYIXJOSJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N4O2/c5-1-4(3(9)10)6-2-7-8-4/h2H,(H,9,10).
What are the key properties of 3-cyano-1,2,4-triazole-3-carboxylic acid?
3-cyano-1,2,4-triazole-3-carboxylic acid has a molecular weight of 138.09 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 18000717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).