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

C11H12N4O2 — CID 118861857

IUPAC6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c1-11(2,10-12-6-13-15-10)8-5-3-4-7(14-8)9(16)17/h3-6H,1-2H3,(H,16,17)(H,12,13,15)
InChIKeyXSKWXEMVJZKYMD-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.22
Rot. Bonds3

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

6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 118861857) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid
PubChem CID118861857
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid
SMILESCC(C)(c1cccc(C(=O)O)n1)c1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c1-11(2,10-12-6-13-15-10)8-5-3-4-7(14-8)9(16)17/h3-6H,1-2H3,(H,16,17)(H,12,13,15)
InChIKeyXSKWXEMVJZKYMD-UHFFFAOYSA-N
XLogP1.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid (CID 118861857) is 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid is CC(C)(c1cccc(C(=O)O)n1)c1ncn[nH]1.
What is the InChIKey of 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is XSKWXEMVJZKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-11(2,10-12-6-13-15-10)8-5-3-4-7(14-8)9(16)17/h3-6H,1-2H3,(H,16,17)(H,12,13,15).
What are the key properties of 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid?
6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118861857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).