1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid

C11H14N4O3 — CID 55133640

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C11H14N4O3/c1-11(2,3)8-4-12-9(18-8)6-15-5-7(10(16)17)13-14-15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyJKLMSIWCHCAWLL-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.31
Rot. Bonds3

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 55133640) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID55133640
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1cnc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C11H14N4O3/c1-11(2,3)8-4-12-9(18-8)6-15-5-7(10(16)17)13-14-15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyJKLMSIWCHCAWLL-UHFFFAOYSA-N
XLogP1.31
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid (CID 55133640) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid is CC(C)(C)c1cnc(Cn2cc(C(=O)O)nn2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is JKLMSIWCHCAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-11(2,3)8-4-12-9(18-8)6-15-5-7(10(16)17)13-14-15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55133640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).