3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C14H9BrFN3O3 — CID 135461028

IUPAC3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
InChIKeyWTHWBOWCSOCLLT-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.54
Rot. Bonds2

About 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135461028) has the molecular formula C14H9BrFN3O3 and a molecular weight of 366.15 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID135461028
Molecular FormulaC14H9BrFN3O3
Molecular Weight366.15 g/mol
Exact Mass364.98
IUPAC Name3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
InChIKeyWTHWBOWCSOCLLT-UHFFFAOYSA-N
XLogP2.54
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 135461028) is 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F.
What is the InChIKey of 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WTHWBOWCSOCLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22).
What are the key properties of 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 366.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135461028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).