6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid

C14H9N5O4 — CID 71209834

IUPAC6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2n[nH]c(-c3cccc(C(=O)O)n3)n2)n1
InChIInChI=1S/C14H9N5O4/c20-13(21)9-5-1-3-7(15-9)11-17-12(19-18-11)8-4-2-6-10(16-8)14(22)23/h1-6H,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyKYPAWZSSSIEVMA-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.33
Rot. Bonds4

About 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid

6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 71209834) has the molecular formula C14H9N5O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid
PubChem CID71209834
Molecular FormulaC14H9N5O4
Molecular Weight311.26 g/mol
Exact Mass311.07
IUPAC Name6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2n[nH]c(-c3cccc(C(=O)O)n3)n2)n1
InChIInChI=1S/C14H9N5O4/c20-13(21)9-5-1-3-7(15-9)11-17-12(19-18-11)8-4-2-6-10(16-8)14(22)23/h1-6H,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyKYPAWZSSSIEVMA-UHFFFAOYSA-N
XLogP1.33
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid (CID 71209834) is 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2n[nH]c(-c3cccc(C(=O)O)n3)n2)n1.
What is the InChIKey of 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is KYPAWZSSSIEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4/c20-13(21)9-5-1-3-7(15-9)11-17-12(19-18-11)8-4-2-6-10(16-8)14(22)23/h1-6H,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid?
6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-carboxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71209834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).