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

C16H13F2N3OS — CID 135665921

IUPAC3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C16H13F2N3OS/c1-2-21-15(19-20-16(21)23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23)
InChIKeyDOBOUHCAVMUXPX-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.28
Rot. Bonds3

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

3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 135665921) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID135665921
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S
InChIInChI=1S/C16H13F2N3OS/c1-2-21-15(19-20-16(21)23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23)
InChIKeyDOBOUHCAVMUXPX-UHFFFAOYSA-N
XLogP4.28
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.28
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-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 135665921) is 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DOBOUHCAVMUXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c1-2-21-15(19-20-16(21)23)12-7-9(3-6-14(12)22)11-5-4-10(17)8-13(11)18/h3-8,22H,2H2,1H3,(H,20,23).
What are the key properties of 3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.36 g/mol, XLogP of 4.28, 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-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).