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

C15H11F2N3OS — CID 135665914

IUPAC3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C15H11F2N3OS/c1-20-14(18-19-15(20)22)11-6-8(2-5-13(11)21)10-4-3-9(16)7-12(10)17/h2-7,21H,1H3,(H,19,22)
InChIKeyDNFSUMPNINUNFV-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.80
Rot. Bonds2

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

3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 135665914) has the molecular formula C15H11F2N3OS and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID135665914
Molecular FormulaC15H11F2N3OS
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C15H11F2N3OS/c1-20-14(18-19-15(20)22)11-6-8(2-5-13(11)21)10-4-3-9(16)7-12(10)17/h2-7,21H,1H3,(H,19,22)
InChIKeyDNFSUMPNINUNFV-UHFFFAOYSA-N
XLogP3.80
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.80
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-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 135665914) is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DNFSUMPNINUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3OS/c1-20-14(18-19-15(20)22)11-6-8(2-5-13(11)21)10-4-3-9(16)7-12(10)17/h2-7,21H,1H3,(H,19,22).
What are the key properties of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.34 g/mol, XLogP of 3.80, 2 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-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).