5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

C6H6F3N3O2 — CID 62054895

IUPAC5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-3-4(5(13)14)10-11-12(3)2-6(7,8)9/h2H2,1H3,(H,13,14)
InChIKeyMBHQQXIJRAWHBX-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.85
Rot. Bonds2

About 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 62054895) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID62054895
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-3-4(5(13)14)10-11-12(3)2-6(7,8)9/h2H2,1H3,(H,13,14)
InChIKeyMBHQQXIJRAWHBX-UHFFFAOYSA-N
XLogP0.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 62054895) is 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is MBHQQXIJRAWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-3-4(5(13)14)10-11-12(3)2-6(7,8)9/h2H2,1H3,(H,13,14).
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62054895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).