1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid

C12H13N3O3 — CID 82207165

IUPAC1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-2-15-10(11(12(16)17)13-14-15)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyUORXVJVFFSYQIC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds5

About 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid

1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid (PubChem CID 82207165) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
PubChem CID82207165
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-2-15-10(11(12(16)17)13-14-15)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyUORXVJVFFSYQIC-UHFFFAOYSA-N
XLogP1.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
CID 155813936
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid (CID 82207165) is 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
The InChIKey is UORXVJVFFSYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-15-10(11(12(16)17)13-14-15)8-18-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid?
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82207165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).