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

C13H11ClF3N3O4 — CID 139598193

IUPAC3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(-n2nc(CO)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O4/c14-7-4-8(15)9(3-6(7)1-2-11(22)23)20-13(24)19(12(16)17)10(5-21)18-20/h3-4,12,21H,1-2,5H2,(H,22,23)
InChIKeyZICUSTSHTBOJON-UHFFFAOYSA-N
MW365.70 g/mol
LogP1.73
Rot. Bonds6

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

3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (PubChem CID 139598193) has the molecular formula C13H11ClF3N3O4 and a molecular weight of 365.70 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
PubChem CID139598193
Molecular FormulaC13H11ClF3N3O4
Molecular Weight365.70 g/mol
Exact Mass365.04
IUPAC Name3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(-n2nc(CO)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O4/c14-7-4-8(15)9(3-6(7)1-2-11(22)23)20-13(24)19(12(16)17)10(5-21)18-20/h3-4,12,21H,1-2,5H2,(H,22,23)
InChIKeyZICUSTSHTBOJON-UHFFFAOYSA-N
XLogP1.73
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (CID 139598193) is 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-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-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is O=C(O)CCc1cc(-n2nc(CO)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is ZICUSTSHTBOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O4/c14-7-4-8(15)9(3-6(7)1-2-11(22)23)20-13(24)19(12(16)17)10(5-21)18-20/h3-4,12,21H,1-2,5H2,(H,22,23).
What are the key properties of 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 365.70 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 139598193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).