1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid

C11H15N5O2 — CID 165474487

IUPAC1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid
SMILESCCC(C)n1nnc(C(=O)O)c1-c1ccnn1C
InChIInChI=1S/C11H15N5O2/c1-4-7(2)16-10(8-5-6-12-15(8)3)9(11(17)18)13-14-16/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyYHLBHYYODHBPOF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.35
Rot. Bonds4

About 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid

1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid (PubChem CID 165474487) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid
PubChem CID165474487
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid
SMILESCCC(C)n1nnc(C(=O)O)c1-c1ccnn1C
InChIInChI=1S/C11H15N5O2/c1-4-7(2)16-10(8-5-6-12-15(8)3)9(11(17)18)13-14-16/h5-7H,4H2,1-3H3,(H,17,18)
InChIKeyYHLBHYYODHBPOF-UHFFFAOYSA-N
XLogP1.35
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid (CID 165474487) is 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid is CCC(C)n1nnc(C(=O)O)c1-c1ccnn1C.
What is the InChIKey of 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The InChIKey is YHLBHYYODHBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-4-7(2)16-10(8-5-6-12-15(8)3)9(11(17)18)13-14-16/h5-7H,4H2,1-3H3,(H,17,18).
What are the key properties of 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid?
1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(2-methylpyrazol-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 165474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).