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

C20H13F2N3OS — CID 135665923

IUPAC3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C20H13F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h1-11,26H,(H,24,27)
InChIKeyFMZRVAWPQMDTNK-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.25
Rot. Bonds3

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

3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135665923) has the molecular formula C20H13F2N3OS and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135665923
Molecular FormulaC20H13F2N3OS
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C20H13F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h1-11,26H,(H,24,27)
InChIKeyFMZRVAWPQMDTNK-UHFFFAOYSA-N
XLogP5.25
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 135665923) is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FMZRVAWPQMDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h1-11,26H,(H,24,27).
What are the key properties of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.41 g/mol, XLogP of 5.25, 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).