4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione

C13H15BrFN3S — CID 22752078

IUPAC4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1-c1c(Br)ccc(C)c1F
InChIInChI=1S/C13H15BrFN3S/c1-3-4-5-10-16-17-13(19)18(10)12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19)
InChIKeyIUUFYANMVJYUEC-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.48
Rot. Bonds4

About 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione

4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 22752078) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione
PubChem CID22752078
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1-c1c(Br)ccc(C)c1F
InChIInChI=1S/C13H15BrFN3S/c1-3-4-5-10-16-17-13(19)18(10)12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19)
InChIKeyIUUFYANMVJYUEC-UHFFFAOYSA-N
XLogP4.48
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione (CID 22752078) is 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1-c1c(Br)ccc(C)c1F.
What is the InChIKey of 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IUUFYANMVJYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-3-4-5-10-16-17-13(19)18(10)12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19).
What are the key properties of 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione?
4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 344.25 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-fluoro-3-methylphenyl)-3-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22752078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).