5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid

C8H10F3N3O3 — CID 62055766

IUPAC5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c1-5-6(7(15)16)12-13-14(5)2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyRNQAUBXDEKTWBR-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.86
Rot. Bonds5

About 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid

5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 62055766) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID62055766
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O3/c1-5-6(7(15)16)12-13-14(5)2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyRNQAUBXDEKTWBR-UHFFFAOYSA-N
XLogP0.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid (CID 62055766) is 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCOCC(F)(F)F.
What is the InChIKey of 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is RNQAUBXDEKTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-5-6(7(15)16)12-13-14(5)2-3-17-4-8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 253.18 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62055766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).