3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid

C12H9ClF3N3O3 — CID 146678831

IUPAC3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O3/c13-7-4-8(14)9(3-6(7)1-2-10(20)21)19-12(22)18(5-17-19)11(15)16/h3-5,11H,1-2H2,(H,20,21)
InChIKeyQCVQUFRJVIJPLJ-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.24
Rot. Bonds5

About 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid

3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (PubChem CID 146678831) has the molecular formula C12H9ClF3N3O3 and a molecular weight of 335.67 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
PubChem CID146678831
Molecular FormulaC12H9ClF3N3O3
Molecular Weight335.67 g/mol
Exact Mass335.03
IUPAC Name3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O3/c13-7-4-8(14)9(3-6(7)1-2-10(20)21)19-12(22)18(5-17-19)11(15)16/h3-5,11H,1-2H2,(H,20,21)
InChIKeyQCVQUFRJVIJPLJ-UHFFFAOYSA-N
XLogP2.24
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (CID 146678831) is 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is O=C(O)CCc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is QCVQUFRJVIJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3/c13-7-4-8(14)9(3-6(7)1-2-10(20)21)19-12(22)18(5-17-19)11(15)16/h3-5,11H,1-2H2,(H,20,21).
What are the key properties of 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 335.67 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 146678831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).