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

C13H11ClF3N3O6S — CID 146678182

IUPAC3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid
SMILESCc1nn(-c2cc(CC(C(=O)O)S(=O)(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H11ClF3N3O6S/c1-5-18-20(13(23)19(5)12(16)17)9-2-6(7(14)4-8(9)15)3-10(11(21)22)27(24,25)26/h2,4,10,12H,3H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyKTISYCCPFHQUAT-UHFFFAOYSA-N
MW429.76 g/mol
LogP1.41
Rot. Bonds6

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

3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid (PubChem CID 146678182) has the molecular formula C13H11ClF3N3O6S and a molecular weight of 429.76 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid
PubChem CID146678182
Molecular FormulaC13H11ClF3N3O6S
Molecular Weight429.76 g/mol
Exact Mass429.00
IUPAC Name3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid
SMILESCc1nn(-c2cc(CC(C(=O)O)S(=O)(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H11ClF3N3O6S/c1-5-18-20(13(23)19(5)12(16)17)9-2-6(7(14)4-8(9)15)3-10(11(21)22)27(24,25)26/h2,4,10,12H,3H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyKTISYCCPFHQUAT-UHFFFAOYSA-N
XLogP1.41
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid?
The IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid (CID 146678182) is 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid.
What is the SMILES notation for 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid?
The canonical SMILES for 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid is Cc1nn(-c2cc(CC(C(=O)O)S(=O)(=O)O)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid?
The InChIKey is KTISYCCPFHQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O6S/c1-5-18-20(13(23)19(5)12(16)17)9-2-6(7(14)4-8(9)15)3-10(11(21)22)27(24,25)26/h2,4,10,12H,3H2,1H3,(H,21,22)(H,24,25,26).
What are the key properties of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid?
3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid has a molecular weight of 429.76 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]-2-sulfopropanoic acid is sourced from PubChem (CID 146678182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).