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

C15H11BrFN3OS — CID 135647497

IUPAC3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H11BrFN3OS/c16-10-3-6-13(21)12(7-10)14-18-19-15(22)20(14)8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22)
InChIKeyOWUMAKYVXJFZEO-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.26
Rot. Bonds3

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

3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135647497) has the molecular formula C15H11BrFN3OS and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135647497
Molecular FormulaC15H11BrFN3OS
Molecular Weight380.24 g/mol
Exact Mass378.98
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H11BrFN3OS/c16-10-3-6-13(21)12(7-10)14-18-19-15(22)20(14)8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22)
InChIKeyOWUMAKYVXJFZEO-UHFFFAOYSA-N
XLogP4.26
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.26
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-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 135647497) is 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OWUMAKYVXJFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3OS/c16-10-3-6-13(21)12(7-10)14-18-19-15(22)20(14)8-9-1-4-11(17)5-2-9/h1-7,21H,8H2,(H,19,22).
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 380.24 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135647497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).