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

C13H10Cl2F3N3O3 — CID 18795441

IUPAC2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(F)c(Cl)c(CC(Cl)C(=O)O)c2)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)7-2-6(3-8(14)11(22)23)10(15)9(16)4-7/h2,4,8,12H,3H2,1H3,(H,22,23)
InChIKeyOHOMBMVOAWBWES-UHFFFAOYSA-N
MW384.14 g/mol
LogP2.76
Rot. Bonds5

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

2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid (PubChem CID 18795441) has the molecular formula C13H10Cl2F3N3O3 and a molecular weight of 384.14 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid
PubChem CID18795441
Molecular FormulaC13H10Cl2F3N3O3
Molecular Weight384.14 g/mol
Exact Mass383.01
IUPAC Name2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(F)c(Cl)c(CC(Cl)C(=O)O)c2)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)7-2-6(3-8(14)11(22)23)10(15)9(16)4-7/h2,4,8,12H,3H2,1H3,(H,22,23)
InChIKeyOHOMBMVOAWBWES-UHFFFAOYSA-N
XLogP2.76
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.76
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)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid (CID 18795441) is 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid is Cc1nn(-c2cc(F)c(Cl)c(CC(Cl)C(=O)O)c2)c(=O)n1C(F)F.
What is the InChIKey of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is OHOMBMVOAWBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)7-2-6(3-8(14)11(22)23)10(15)9(16)4-7/h2,4,8,12H,3H2,1H3,(H,22,23).
What are the key properties of 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid?
2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 384.14 g/mol, XLogP of 2.76, 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)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 18795441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).