5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

C11H15N5O2 — CID 79778682

IUPAC5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-n2nnc(C(=O)O)c2C(C)(C)C)cn1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)9-8(10(17)18)13-14-16(9)7-5-12-15(4)6-7/h5-6H,1-4H3,(H,17,18)
InChIKeyJTQIDBKYTYDJRJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.00
Rot. Bonds2

About 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 79778682) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID79778682
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-n2nnc(C(=O)O)c2C(C)(C)C)cn1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)9-8(10(17)18)13-14-16(9)7-5-12-15(4)6-7/h5-6H,1-4H3,(H,17,18)
InChIKeyJTQIDBKYTYDJRJ-UHFFFAOYSA-N
XLogP1.00
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 79778682) is 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is Cn1cc(-n2nnc(C(=O)O)c2C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is JTQIDBKYTYDJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)9-8(10(17)18)13-14-16(9)7-5-12-15(4)6-7/h5-6H,1-4H3,(H,17,18).
What are the key properties of 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79778682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).