5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid

C15H17N3O3 — CID 82201408

IUPAC5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccccc1-n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C15H17N3O3/c1-2-21-12-9-4-3-8-11(12)18-14(10-6-5-7-10)13(15(19)20)16-17-18/h3-4,8-10H,2,5-7H2,1H3,(H,19,20)
InChIKeyHHXTUUBGJKMKRL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.63
Rot. Bonds5

About 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid

5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82201408) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
PubChem CID82201408
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1ccccc1-n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C15H17N3O3/c1-2-21-12-9-4-3-8-11(12)18-14(10-6-5-7-10)13(15(19)20)16-17-18/h3-4,8-10H,2,5-7H2,1H3,(H,19,20)
InChIKeyHHXTUUBGJKMKRL-UHFFFAOYSA-N
XLogP2.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82201144
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
CID 94940288
5-cyclohexyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201206
5-cyclopropyl-1-(2-propan-2-ylphenyl)triazole-4-carboxylic acid
CID 43325192
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43325203
5-cyclopropyl-1-(2-ethoxyphenyl)pyrazole-3-carboxylic acid
CID 82361939
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
CID 82770773

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid (CID 82201408) is 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid is CCOc1ccccc1-n1nnc(C(=O)O)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is HHXTUUBGJKMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-21-12-9-4-3-8-11(12)18-14(10-6-5-7-10)13(15(19)20)16-17-18/h3-4,8-10H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid?
5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).