5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C12H10F3N3O3 — CID 28811218

IUPAC5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c1-21-6-9-10(11(19)20)16-17-18(9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKeyJZWMJFSLAVACHL-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.13
Rot. Bonds4

About 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 28811218) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID28811218
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O3/c1-21-6-9-10(11(19)20)16-17-18(9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKeyJZWMJFSLAVACHL-UHFFFAOYSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 28811218) is 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is JZWMJFSLAVACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-21-6-9-10(11(19)20)16-17-18(9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 28811218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).