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

C10H14F3N3O2 — CID 82205938

IUPAC1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-3-4-5-6-16-8(10(11,12)13)7(9(17)18)14-15-16/h2-6H2,1H3,(H,17,18)
InChIKeyXJGXLCHOFGTIJG-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.58
Rot. Bonds6

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

1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82205938) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82205938
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O2/c1-2-3-4-5-6-16-8(10(11,12)13)7(9(17)18)14-15-16/h2-6H2,1H3,(H,17,18)
InChIKeyXJGXLCHOFGTIJG-UHFFFAOYSA-N
XLogP2.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 1201471
5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
dimethyl-1H-1,2,3-triazole-5-carboxylic acid
CID 66837071
1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695482
5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 71757344
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
1-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202441
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
3-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695480
1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695481

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82205938) is 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCCCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is XJGXLCHOFGTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-2-3-4-5-6-16-8(10(11,12)13)7(9(17)18)14-15-16/h2-6H2,1H3,(H,17,18).
What are the key properties of 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82205938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).