5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

C10H10F3N5O2S — CID 103115553

IUPAC5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C10H10F3N5O2S/c1-17-5-14-4-6(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)
InChIKeyGSDOBXGJXYDFJD-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.63
Rot. Bonds5

About 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid

5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 103115553) has the molecular formula C10H10F3N5O2S and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID103115553
Molecular FormulaC10H10F3N5O2S
Molecular Weight321.28 g/mol
Exact Mass321.05
IUPAC Name5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCSC(F)(F)F
InChIInChI=1S/C10H10F3N5O2S/c1-17-5-14-4-6(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)
InChIKeyGSDOBXGJXYDFJD-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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 103115553) is 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CCSC(F)(F)F.
What is the InChIKey of 5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is GSDOBXGJXYDFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2S/c1-17-5-14-4-6(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-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid?
5-(3-methylimidazol-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-(3-methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).