5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid

C16H11F3N4O3S — CID 59325027

IUPAC5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)8-20-14(24)9-3-5-10(6-4-9)23-13(11-2-1-7-27-11)12(15(25)26)21-22-23/h1-7H,8H2,(H,20,24)(H,25,26)
InChIKeyNKOWISGFZLRJIL-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.99
Rot. Bonds5

About 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid

5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid (PubChem CID 59325027) has the molecular formula C16H11F3N4O3S and a molecular weight of 396.35 g/mol. Its IUPAC name is 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid
PubChem CID59325027
Molecular FormulaC16H11F3N4O3S
Molecular Weight396.35 g/mol
Exact Mass396.05
IUPAC Name5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)8-20-14(24)9-3-5-10(6-4-9)23-13(11-2-1-7-27-11)12(15(25)26)21-22-23/h1-7H,8H2,(H,20,24)(H,25,26)
InChIKeyNKOWISGFZLRJIL-UHFFFAOYSA-N
XLogP2.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid (CID 59325027) is 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1.
What is the InChIKey of 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is NKOWISGFZLRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3S/c17-16(18,19)8-20-14(24)9-3-5-10(6-4-9)23-13(11-2-1-7-27-11)12(15(25)26)21-22-23/h1-7H,8H2,(H,20,24)(H,25,26).
What are the key properties of 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid?
5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 59325027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).