5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid

C11H15N5O3 — CID 55029604

IUPAC5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C11H15N5O3/c1-4-7-9(11(17)18)13-15-16(7)5-8-12-10(6(2)3)19-14-8/h6H,4-5H2,1-3H3,(H,17,18)
InChIKeyXWCCQTJSHCDXKO-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.09
Rot. Bonds5

About 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid

5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 55029604) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID55029604
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1noc(C(C)C)n1
InChIInChI=1S/C11H15N5O3/c1-4-7-9(11(17)18)13-15-16(7)5-8-12-10(6(2)3)19-14-8/h6H,4-5H2,1-3H3,(H,17,18)
InChIKeyXWCCQTJSHCDXKO-UHFFFAOYSA-N
XLogP1.09
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (CID 55029604) is 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1noc(C(C)C)n1.
What is the InChIKey of 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is XWCCQTJSHCDXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-4-7-9(11(17)18)13-15-16(7)5-8-12-10(6(2)3)19-14-8/h6H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).