5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid

C11H11N3O4 — CID 117214219

IUPAC5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid
SMILESCOc1ccc(OCc2n[nH]nc2C(=O)O)cc1
InChIInChI=1S/C11H11N3O4/c1-17-7-2-4-8(5-3-7)18-6-9-10(11(15)16)13-14-12-9/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyGGEOVQBBNWORHY-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.09
Rot. Bonds5

About 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid

5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid (PubChem CID 117214219) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid
PubChem CID117214219
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid
SMILESCOc1ccc(OCc2n[nH]nc2C(=O)O)cc1
InChIInChI=1S/C11H11N3O4/c1-17-7-2-4-8(5-3-7)18-6-9-10(11(15)16)13-14-12-9/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyGGEOVQBBNWORHY-UHFFFAOYSA-N
XLogP1.09
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-1H-imidazole-4-carboxylic acid
CID 115005649
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CID 117214385
5-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 82087072
5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449148
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
3-[(4-fluorophenoxy)methyl]-6-methoxyimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255306
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
2-[(4-methoxyphenoxy)methyl]-3-methylimidazole-4-carboxylic acid
CID 117188427
5-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
6-[(4-methoxyphenoxy)methyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 4183514
4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226748
3-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid (CID 117214219) is 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid is COc1ccc(OCc2n[nH]nc2C(=O)O)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is GGEOVQBBNWORHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-17-7-2-4-8(5-3-7)18-6-9-10(11(15)16)13-14-12-9/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid?
5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 117214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).