3-pyridin-3-yltriazole-4-carboxylic acid

C8H6N4O2 — CID 96625209

IUPAC3-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cccnc1
InChIInChI=1S/C8H6N4O2/c13-8(14)7-5-10-11-12(7)6-2-1-3-9-4-6/h1-5H,(H,13,14)
InChIKeyOZQURFUPOKHKMR-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.36
Rot. Bonds2

About 3-pyridin-3-yltriazole-4-carboxylic acid

3-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 96625209) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID96625209
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cccnc1
InChIInChI=1S/C8H6N4O2/c13-8(14)7-5-10-11-12(7)6-2-1-3-9-4-6/h1-5H,(H,13,14)
InChIKeyOZQURFUPOKHKMR-UHFFFAOYSA-N
XLogP0.36
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 3-pyridin-3-yltriazole-4-carboxylic acid (CID 96625209) is 3-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 3-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 3-pyridin-3-yltriazole-4-carboxylic acid is O=C(O)c1cnnn1-c1cccnc1.
What is the InChIKey of 3-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is OZQURFUPOKHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-8(14)7-5-10-11-12(7)6-2-1-3-9-4-6/h1-5H,(H,13,14).
What are the key properties of 3-pyridin-3-yltriazole-4-carboxylic acid?
3-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 190.16 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 96625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).