1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid

C6H8FN3O2 — CID 80693997

IUPAC1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCF
InChIInChI=1S/C6H8FN3O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h2-3H2,1H3,(H,11,12)
InChIKeyXAISLDGDSKZGCF-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.25
Rot. Bonds3

About 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid

1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 80693997) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid
PubChem CID80693997
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCF
InChIInChI=1S/C6H8FN3O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h2-3H2,1H3,(H,11,12)
InChIKeyXAISLDGDSKZGCF-UHFFFAOYSA-N
XLogP0.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 1201471
1-ethyl-1H-1,2,3-triazole-4,5-dicarboxylic acid
CID 657778
5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
dimethyl-1H-1,2,3-triazole-5-carboxylic acid
CID 66837071
1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695482
5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 71757344
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
1-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202441
diethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 54595192
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
5-formyl-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 132353852

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid (CID 80693997) is 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is XAISLDGDSKZGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-4-5(6(11)12)8-9-10(4)3-2-7/h2-3H2,1H3,(H,11,12).
What are the key properties of 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid?
1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 173.15 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 80693997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).