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

C15H12FN3O2S — CID 135453051

IUPAC3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)ccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-5-12(8)19-14(17-18-15(19)22)11-4-3-10(20)7-13(11)21/h2-7,20-21H,1H3,(H,18,22)
InChIKeyUHJWQMKFLPHUPJ-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.46
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135453051) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135453051
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)ccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-5-12(8)19-14(17-18-15(19)22)11-4-3-10(20)7-13(11)21/h2-7,20-21H,1H3,(H,18,22)
InChIKeyUHJWQMKFLPHUPJ-UHFFFAOYSA-N
XLogP3.46
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol
CID 2796666
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(2,4-dihydroxyphenyl)-4-(1-naphthyl)-1H-1,2,4-triazole-5-thione
CID 2193178
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 3372994
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
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
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-hydroxyphenyl)-4-(2-methylphenyl)-
CID 3067430

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135453051) is 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(F)ccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UHJWQMKFLPHUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-6-9(16)2-5-12(8)19-14(17-18-15(19)22)11-4-3-10(20)7-13(11)21/h2-7,20-21H,1H3,(H,18,22).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.35 g/mol, XLogP of 3.46, 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-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135453051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).