5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid

C14H17N3O4 — CID 82209900

IUPAC5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
SMILESCc1cccc(C)c1OCc1c(C(=O)O)nnn1CCO
InChIInChI=1S/C14H17N3O4/c1-9-4-3-5-10(2)13(9)21-8-11-12(14(19)20)15-16-17(11)6-7-18/h3-5,18H,6-8H2,1-2H3,(H,19,20)
InChIKeyGHDBBGVASULNKX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.16
Rot. Bonds6

About 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid

5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid (PubChem CID 82209900) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
PubChem CID82209900
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
SMILESCc1cccc(C)c1OCc1c(C(=O)O)nnn1CCO
InChIInChI=1S/C14H17N3O4/c1-9-4-3-5-10(2)13(9)21-8-11-12(14(19)20)15-16-17(11)6-7-18/h3-5,18H,6-8H2,1-2H3,(H,19,20)
InChIKeyGHDBBGVASULNKX-UHFFFAOYSA-N
XLogP1.16
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210604
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid (CID 82209900) is 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid is Cc1cccc(C)c1OCc1c(C(=O)O)nnn1CCO.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The InChIKey is GHDBBGVASULNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-4-3-5-10(2)13(9)21-8-11-12(14(19)20)15-16-17(11)6-7-18/h3-5,18H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82209900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).