2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid

C12H11F3N4O3S — CID 154872082

IUPAC2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cn(CC(=O)O)nn1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4O3S/c1-6(7-2-9(23-5-7)12(13,14)15)16-11(22)8-3-19(18-17-8)4-10(20)21/h2-3,5-6H,4H2,1H3,(H,16,22)(H,20,21)
InChIKeyAKOSCYCTYYUHFK-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 154872082) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID154872082
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cn(CC(=O)O)nn1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N4O3S/c1-6(7-2-9(23-5-7)12(13,14)15)16-11(22)8-3-19(18-17-8)4-10(20)21/h2-3,5-6H,4H2,1H3,(H,16,22)(H,20,21)
InChIKeyAKOSCYCTYYUHFK-UHFFFAOYSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid (CID 154872082) is 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid is CC(NC(=O)c1cn(CC(=O)O)nn1)c1csc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is AKOSCYCTYYUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-6(7-2-9(23-5-7)12(13,14)15)16-11(22)8-3-19(18-17-8)4-10(20)21/h2-3,5-6H,4H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 348.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 154872082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).