3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C14H10FN3O2S — CID 135505765

IUPAC3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2cccc(F)c2)c(O)c1
InChIInChI=1S/C14H10FN3O2S/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)
InChIKeyLFUMMLUUULWPQM-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.15
Rot. Bonds2

About 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135505765) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135505765
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2cccc(F)c2)c(O)c1
InChIInChI=1S/C14H10FN3O2S/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21)
InChIKeyLFUMMLUUULWPQM-UHFFFAOYSA-N
XLogP3.15
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 135505765) is 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2-c2cccc(F)c2)c(O)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LFUMMLUUULWPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-8-2-1-3-9(6-8)18-13(16-17-14(18)21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,17,21).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 303.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).