5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

C10H10F3N5O2S — CID 103115151

IUPAC5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCSC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2S/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyYHZUSIZWCYNWGX-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.63
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 103115151) has the molecular formula C10H10F3N5O2S and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID103115151
Molecular FormulaC10H10F3N5O2S
Molecular Weight321.28 g/mol
Exact Mass321.05
IUPAC Name5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCSC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2S/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyYHZUSIZWCYNWGX-UHFFFAOYSA-N
XLogP1.63
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]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 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 103115151) is 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CCSC(F)(F)F)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is YHZUSIZWCYNWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2S/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).