3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid

C15H9BrFN3O5 — CID 137289923

IUPAC3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid
SMILESO=C(O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c(Br)c1O
InChIInChI=1S/C15H9BrFN3O5/c16-10-11(21)6(5-7(12(10)22)14(23)24)13-18-19-15(25)20(13)9-4-2-1-3-8(9)17/h1-5,21-22H,(H,19,25)(H,23,24)
InChIKeyBKCHJLWWCGMPIE-UHFFFAOYSA-N
MW410.16 g/mol
LogP2.24
Rot. Bonds3

About 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid

3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid (PubChem CID 137289923) has the molecular formula C15H9BrFN3O5 and a molecular weight of 410.16 g/mol. Its IUPAC name is 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid
PubChem CID137289923
Molecular FormulaC15H9BrFN3O5
Molecular Weight410.16 g/mol
Exact Mass408.97
IUPAC Name3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid
SMILESO=C(O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c(Br)c1O
InChIInChI=1S/C15H9BrFN3O5/c16-10-11(21)6(5-7(12(10)22)14(23)24)13-18-19-15(25)20(13)9-4-2-1-3-8(9)17/h1-5,21-22H,(H,19,25)(H,23,24)
InChIKeyBKCHJLWWCGMPIE-UHFFFAOYSA-N
XLogP2.24
TPSA128.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.16
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid (CID 137289923) is 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid is O=C(O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)c(Br)c1O.
What is the InChIKey of 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid?
The InChIKey is BKCHJLWWCGMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O5/c16-10-11(21)6(5-7(12(10)22)14(23)24)13-18-19-15(25)20(13)9-4-2-1-3-8(9)17/h1-5,21-22H,(H,19,25)(H,23,24).
What are the key properties of 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid?
3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid has a molecular weight of 410.16 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 137289923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).