1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C12H12FN3O3 — CID 53193024

IUPAC1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cc(C)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-7-3-4-8(13)9(5-7)16-10(6-19-2)11(12(17)18)14-15-16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIOBQGQPYXXLJKQ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.56
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 53193024) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID53193024
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cc(C)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-7-3-4-8(13)9(5-7)16-10(6-19-2)11(12(17)18)14-15-16/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyIOBQGQPYXXLJKQ-UHFFFAOYSA-N
XLogP1.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 53193024) is 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1-c1cc(C)ccc1F.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is IOBQGQPYXXLJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-3-4-8(13)9(5-7)16-10(6-19-2)11(12(17)18)14-15-16/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 53193024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).