4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate

C8H13BrN4S3 — CID 10246677

IUPAC4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate
SMILESCSc1nc(N)n(C(=S)SCCCCBr)n1
InChIInChI=1S/C8H13BrN4S3/c1-15-7-11-6(10)13(12-7)8(14)16-5-3-2-4-9/h2-5H2,1H3,(H2,10,11,12)
InChIKeyAWOMEXGFEYYBNV-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.62
Rot. Bonds5

About 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate

4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate (PubChem CID 10246677) has the molecular formula C8H13BrN4S3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate.

Molecular Properties

Compound Name4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate
PubChem CID10246677
Molecular FormulaC8H13BrN4S3
Molecular Weight341.33 g/mol
Exact Mass339.95
IUPAC Name4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate
SMILESCSc1nc(N)n(C(=S)SCCCCBr)n1
InChIInChI=1S/C8H13BrN4S3/c1-15-7-11-6(10)13(12-7)8(14)16-5-3-2-4-9/h2-5H2,1H3,(H2,10,11,12)
InChIKeyAWOMEXGFEYYBNV-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate?
The IUPAC name of 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate (CID 10246677) is 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate.
What is the SMILES notation for 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate?
The canonical SMILES for 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate is CSc1nc(N)n(C(=S)SCCCCBr)n1.
What is the InChIKey of 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate?
The InChIKey is AWOMEXGFEYYBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4S3/c1-15-7-11-6(10)13(12-7)8(14)16-5-3-2-4-9/h2-5H2,1H3,(H2,10,11,12).
What are the key properties of 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate?
4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate has a molecular weight of 341.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 5-amino-3-methylsulfanyl-1,2,4-triazole-1-carbodithioate is sourced from PubChem (CID 10246677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).