1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid

C8H11N3O3 — CID 56875734

IUPAC1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCO2)nn1
InChIInChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h5-6H,1-4H2,(H,12,13)
InChIKeyAJAXVPMCOPZDFD-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.16
Rot. Bonds3

About 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid

1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 56875734) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID56875734
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCO2)nn1
InChIInChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h5-6H,1-4H2,(H,12,13)
InChIKeyAJAXVPMCOPZDFD-UHFFFAOYSA-N
XLogP0.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid (CID 56875734) is 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCO2)nn1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is AJAXVPMCOPZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h5-6H,1-4H2,(H,12,13).
What are the key properties of 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid?
1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).