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

C17H14F3N3OS — CID 2796670

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)12-2-1-3-13(10-12)23-15(21-22-16(23)25)9-6-11-4-7-14(24)8-5-11/h1-5,7-8,10,24H,6,9H2,(H,22,25)
InChIKeyROVLWEOFWYJBHX-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.44
Rot. Bonds4

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

3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2796670) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2796670
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)12-2-1-3-13(10-12)23-15(21-22-16(23)25)9-6-11-4-7-14(24)8-5-11/h1-5,7-8,10,24H,6,9H2,(H,22,25)
InChIKeyROVLWEOFWYJBHX-UHFFFAOYSA-N
XLogP4.44
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.44
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-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2796670) is 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(CCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ROVLWEOFWYJBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)12-2-1-3-13(10-12)23-15(21-22-16(23)25)9-6-11-4-7-14(24)8-5-11/h1-5,7-8,10,24H,6,9H2,(H,22,25).
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 365.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).