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

C13H12F3N3O3 — CID 53489607

IUPAC5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3/c1-22-7-10-11(12(20)21)17-18-19(10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6-7H2,1H3,(H,20,21)
InChIKeyVSWCXAFSWRSTKJ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.19
Rot. Bonds5

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

5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 53489607) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID53489607
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O3/c1-22-7-10-11(12(20)21)17-18-19(10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6-7H2,1H3,(H,20,21)
InChIKeyVSWCXAFSWRSTKJ-UHFFFAOYSA-N
XLogP2.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.19
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]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 53489607) is 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is VSWCXAFSWRSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-22-7-10-11(12(20)21)17-18-19(10)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6-7H2,1H3,(H,20,21).
What are the key properties of 5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
5-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid has a molecular weight of 315.25 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-(methoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53489607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).