1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C6H6F3N3O2 — CID 71695481

IUPAC1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-2-12-4(6(7,8)9)3(5(13)14)10-11-12/h2H2,1H3,(H,13,14)
InChIKeyQTHUDHJDZIPGGF-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.01
Rot. Bonds2

About 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid

1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 71695481) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID71695481
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c1-2-12-4(6(7,8)9)3(5(13)14)10-11-12/h2H2,1H3,(H,13,14)
InChIKeyQTHUDHJDZIPGGF-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 71695481) is 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is QTHUDHJDZIPGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-2-12-4(6(7,8)9)3(5(13)14)10-11-12/h2H2,1H3,(H,13,14).
What are the key properties of 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 71695481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).