4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid

C16H11F2N3O3S — CID 161466659

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)C3=NCN=N3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C16H11F2N3O3S/c1-7-2-3-8(14(18)13(7)17)9-5-25-11(12(9)16(23)24)4-10(22)15-19-6-20-21-15/h2-3,5H,4,6H2,1H3,(H,23,24)
InChIKeyJCZFJMDEKIRNOK-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.63
Rot. Bonds5

About 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid (PubChem CID 161466659) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid
PubChem CID161466659
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(CC(=O)C3=NCN=N3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C16H11F2N3O3S/c1-7-2-3-8(14(18)13(7)17)9-5-25-11(12(9)16(23)24)4-10(22)15-19-6-20-21-15/h2-3,5H,4,6H2,1H3,(H,23,24)
InChIKeyJCZFJMDEKIRNOK-UHFFFAOYSA-N
XLogP3.63
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-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 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid (CID 161466659) is 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(CC(=O)C3=NCN=N3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid?
The InChIKey is JCZFJMDEKIRNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c1-7-2-3-8(14(18)13(7)17)9-5-25-11(12(9)16(23)24)4-10(22)15-19-6-20-21-15/h2-3,5H,4,6H2,1H3,(H,23,24).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(3H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 161466659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).