3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C22H16FN3O3 — CID 174544684

IUPAC3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(C=Cc3ccccc3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H16FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h1-13,27-28H,(H,25,29)
InChIKeySAJLLGGXUAEALO-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.95
Rot. Bonds4

About 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 174544684) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID174544684
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(C=Cc3ccccc3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H16FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h1-13,27-28H,(H,25,29)
InChIKeySAJLLGGXUAEALO-UHFFFAOYSA-N
XLogP3.95
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 135461028
5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyheptanediamide
CID 168272981
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxypentanediamide
CID 168273229
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyhexanediamide
CID 168291207
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 168291967
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one
CID 135453202
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 174544684) is 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc(C=Cc3ccccc3)c(O)cc2O)n1-c1ccccc1F.
What is the InChIKey of 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SAJLLGGXUAEALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h1-13,27-28H,(H,25,29).
What are the key properties of 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 389.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-5-(2-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 174544684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).