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

C7H8F3N3O2 — CID 82204868

IUPAC1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyASOPADLLXUZLKD-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.41
Rot. Bonds3

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

1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82204868) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82204868
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyASOPADLLXUZLKD-UHFFFAOYSA-N
XLogP1.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82204868) is 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is ASOPADLLXUZLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-2-3-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15).
What are the key properties of 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82204868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).