5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid

C12H17N5O2 — CID 62059141

IUPAC5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCn1cccn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)10-9(11(18)19)14-15-17(10)8-7-16-6-4-5-13-16/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeySYBDRRDEBSWRNH-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.17
Rot. Bonds4

About 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid

5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid (PubChem CID 62059141) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
PubChem CID62059141
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CCn1cccn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)10-9(11(18)19)14-15-17(10)8-7-16-6-4-5-13-16/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeySYBDRRDEBSWRNH-UHFFFAOYSA-N
XLogP1.17
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.17
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-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid (CID 62059141) is 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CCn1cccn1.
What is the InChIKey of 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid?
The InChIKey is SYBDRRDEBSWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)10-9(11(18)19)14-15-17(10)8-7-16-6-4-5-13-16/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62059141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).