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

C12H8Cl2F3N3O3 — CID 146677121

IUPAC2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3O3/c13-6-3-8(15)9(2-5(6)1-7(14)10(21)22)20-12(23)19(4-18-20)11(16)17/h2-4,7,11H,1H2,(H,21,22)
InChIKeyBFYWHGADLYLBOI-UHFFFAOYSA-N
MW370.11 g/mol
LogP2.46
Rot. Bonds5

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

2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (PubChem CID 146677121) has the molecular formula C12H8Cl2F3N3O3 and a molecular weight of 370.11 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
PubChem CID146677121
Molecular FormulaC12H8Cl2F3N3O3
Molecular Weight370.11 g/mol
Exact Mass368.99
IUPAC Name2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)C(Cl)Cc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N3O3/c13-6-3-8(15)9(2-5(6)1-7(14)10(21)22)20-12(23)19(4-18-20)11(16)17/h2-4,7,11H,1H2,(H,21,22)
InChIKeyBFYWHGADLYLBOI-UHFFFAOYSA-N
XLogP2.46
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (CID 146677121) is 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is O=C(O)C(Cl)Cc1cc(-n2ncn(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is BFYWHGADLYLBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O3/c13-6-3-8(15)9(2-5(6)1-7(14)10(21)22)20-12(23)19(4-18-20)11(16)17/h2-4,7,11H,1H2,(H,21,22).
What are the key properties of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 370.11 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 146677121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).