1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid

C13H13F2N3O3 — CID 102643327

IUPAC1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H13F2N3O3/c1-21-7-10-11(12(19)20)16-17-18(10)8-13(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyOWOAOFQMLUQGBC-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.91
Rot. Bonds6

About 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid

1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643327) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643327
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1
InChIInChI=1S/C13H13F2N3O3/c1-21-7-10-11(12(19)20)16-17-18(10)8-13(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,19,20)
InChIKeyOWOAOFQMLUQGBC-UHFFFAOYSA-N
XLogP1.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103121713
5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103118988
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643327) is 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1CC(F)(F)c1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is OWOAOFQMLUQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c1-21-7-10-11(12(19)20)16-17-18(10)8-13(14,15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,19,20).
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).