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

C13H11ClF3N3O3 — CID 56605230

IUPAC3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(CCC(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H11ClF3N3O3/c1-6-18-20(13(23)19(6)12(16)17)10-4-7(2-3-11(21)22)8(14)5-9(10)15/h4-5,12H,2-3H2,1H3,(H,21,22)
InChIKeyZCGDVMUJVZFINI-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.55
Rot. Bonds5

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

3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (PubChem CID 56605230) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
PubChem CID56605230
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Name3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(CCC(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H11ClF3N3O3/c1-6-18-20(13(23)19(6)12(16)17)10-4-7(2-3-11(21)22)8(14)5-9(10)15/h4-5,12H,2-3H2,1H3,(H,21,22)
InChIKeyZCGDVMUJVZFINI-UHFFFAOYSA-N
XLogP2.55
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.55
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)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (CID 56605230) is 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic 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]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is Cc1nn(-c2cc(CCC(=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]propanoic acid?
The InChIKey is ZCGDVMUJVZFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-6-18-20(13(23)19(6)12(16)17)10-4-7(2-3-11(21)22)8(14)5-9(10)15/h4-5,12H,2-3H2,1H3,(H,21,22).
What are the key properties of 3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 349.70 g/mol, XLogP of 2.55, 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)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 56605230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).