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

C16H14FN3OS — CID 2796666

IUPAC4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
InChIKeyCAQNCYJKSKYPSA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.56
Rot. Bonds4

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

4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2796666) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2796666
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
InChIKeyCAQNCYJKSKYPSA-UHFFFAOYSA-N
XLogP3.56
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2796666) is 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CAQNCYJKSKYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22).
What are the key properties of 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 315.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).