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

C8H10F3N3O2 — CID 82205264

IUPAC1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-2-3-4-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyCOZXKKNLZHDDOO-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.80
Rot. Bonds4

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

1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82205264) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82205264
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-2-3-4-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyCOZXKKNLZHDDOO-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82205264) is 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is COZXKKNLZHDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-2-3-4-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16).
What are the key properties of 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82205264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).