1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C8H10F3N3O2S — CID 102642866

IUPAC1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCSCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-17-4-2-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyVMFMDTPMHCOJDF-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.75
Rot. Bonds5

About 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642866) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642866
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCSCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-17-4-2-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyVMFMDTPMHCOJDF-UHFFFAOYSA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642866) is 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CSCCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is VMFMDTPMHCOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-17-4-2-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).