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

C14H17N3O3 — CID 82207177

IUPAC5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C14H17N3O3/c1-4-17-11(12(14(18)19)15-16-17)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyNODXGMBWBQRZHP-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.19
Rot. Bonds5

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

5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid (PubChem CID 82207177) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
PubChem CID82207177
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1COc1c(C)cccc1C
InChIInChI=1S/C14H17N3O3/c1-4-17-11(12(14(18)19)15-16-17)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyNODXGMBWBQRZHP-UHFFFAOYSA-N
XLogP2.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210604
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205870

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid (CID 82207177) is 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1COc1c(C)cccc1C.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid?
The InChIKey is NODXGMBWBQRZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-17-11(12(14(18)19)15-16-17)8-20-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid?
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).