3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C21H15F2N3OS — CID 135665924

IUPAC3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cc(-c4ccc(F)cc4F)ccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C21H15F2N3OS/c1-12-2-6-15(7-3-12)26-20(24-25-21(26)28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28)
InChIKeyNHEGXIDWUUUMJZ-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.56
Rot. Bonds3

About 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135665924) has the molecular formula C21H15F2N3OS and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135665924
Molecular FormulaC21H15F2N3OS
Molecular Weight395.43 g/mol
Exact Mass395.09
IUPAC Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cc(-c4ccc(F)cc4F)ccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C21H15F2N3OS/c1-12-2-6-15(7-3-12)26-20(24-25-21(26)28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28)
InChIKeyNHEGXIDWUUUMJZ-UHFFFAOYSA-N
XLogP5.56
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-hydroxyphenyl)-4-(2-methylphenyl)-
CID 3067430
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135665923
4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
CID 135665926
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2797302
4-(4-fluorophenyl)-3-(3-hydroxy-2-naphthyl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 135665914
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 135665922

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135665924) is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3cc(-c4ccc(F)cc4F)ccc3O)n[nH]c2=S)cc1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NHEGXIDWUUUMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3OS/c1-12-2-6-15(7-3-12)26-20(24-25-21(26)28)17-10-13(4-9-19(17)27)16-8-5-14(22)11-18(16)23/h2-11,27H,1H3,(H,25,28).
What are the key properties of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 395.43 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).