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

C10H13N5O3 — CID 55029870

IUPAC5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1noc(Cn2nnc(C(=O)O)c2CC)n1
InChIInChI=1S/C10H13N5O3/c1-3-6-9(10(16)17)12-14-15(6)5-8-11-7(4-2)13-18-8/h3-5H2,1-2H3,(H,16,17)
InChIKeyGGCRNLMJHZRKHR-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.53
Rot. Bonds5

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

5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (PubChem CID 55029870) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
PubChem CID55029870
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1noc(Cn2nnc(C(=O)O)c2CC)n1
InChIInChI=1S/C10H13N5O3/c1-3-6-9(10(16)17)12-14-15(6)5-8-11-7(4-2)13-18-8/h3-5H2,1-2H3,(H,16,17)
InChIKeyGGCRNLMJHZRKHR-UHFFFAOYSA-N
XLogP0.53
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid (CID 55029870) is 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is CCc1noc(Cn2nnc(C(=O)O)c2CC)n1.
What is the InChIKey of 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is GGCRNLMJHZRKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-3-6-9(10(16)17)12-14-15(6)5-8-11-7(4-2)13-18-8/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).