1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid

C8H6N4O2 — CID 76845333

IUPAC1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2cccnc2)n1
InChIInChI=1S/C8H6N4O2/c13-8(14)7-10-5-12(11-7)6-2-1-3-9-4-6/h1-5H,(H,13,14)
InChIKeyWQNQLYBIPSFVCF-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.36
Rot. Bonds2

About 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid

1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 76845333) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID76845333
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2cccnc2)n1
InChIInChI=1S/C8H6N4O2/c13-8(14)7-10-5-12(11-7)6-2-1-3-9-4-6/h1-5H,(H,13,14)
InChIKeyWQNQLYBIPSFVCF-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 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid (CID 76845333) is 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2cccnc2)n1.
What is the InChIKey of 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WQNQLYBIPSFVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-8(14)7-10-5-12(11-7)6-2-1-3-9-4-6/h1-5H,(H,13,14).
What are the key properties of 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid?
1-pyridin-3-yl-1,2,4-triazole-3-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 1-pyridin-3-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 76845333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).