4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid

C12H8N4O3 — CID 155250545

IUPAC4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc2cnccc2c1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-11(15-16-14-10)19-9-2-1-8-6-13-4-3-7(8)5-9/h1-6H,(H,17,18)(H,14,15,16)
InChIKeyOUTRXJLJAZTWHX-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.84
Rot. Bonds3

About 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid

4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid (PubChem CID 155250545) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
PubChem CID155250545
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc2cnccc2c1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-11(15-16-14-10)19-9-2-1-8-6-13-4-3-7(8)5-9/h1-6H,(H,17,18)(H,14,15,16)
InChIKeyOUTRXJLJAZTWHX-UHFFFAOYSA-N
XLogP1.84
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-isoquinolin-6-yloxy-1H-triazole-5-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 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid (CID 155250545) is 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc2cnccc2c1.
What is the InChIKey of 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid?
The InChIKey is OUTRXJLJAZTWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12(18)10-11(15-16-14-10)19-9-2-1-8-6-13-4-3-7(8)5-9/h1-6H,(H,17,18)(H,14,15,16).
What are the key properties of 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid?
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).