1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid

C14H17N3O3 — CID 102643389

IUPAC1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1c(C)cccc1C
InChIInChI=1S/C14H17N3O3/c1-9-5-4-6-10(2)11(9)7-17-12(8-20-3)13(14(18)19)15-16-17/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyITPBLLWIPYPILW-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.79
Rot. Bonds5

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

1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643389) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643389
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1c(C)cccc1C
InChIInChI=1S/C14H17N3O3/c1-9-5-4-6-10(2)11(9)7-17-12(8-20-3)13(14(18)19)15-16-17/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyITPBLLWIPYPILW-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
5-(methoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643311
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643327
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
1-butyl-5-[(2,6-dimethylphenoxy)methyl]triazole-4-carboxylic acid
CID 82205255

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643389) is 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1c(C)cccc1C.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is ITPBLLWIPYPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-5-4-6-10(2)11(9)7-17-12(8-20-3)13(14(18)19)15-16-17/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).