3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione

C8H12BrN3O2S — CID 107785570

IUPAC3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCBr
InChIInChI=1S/C8H12BrN3O2S/c1-12-8(15-5-3-2-4-9)10-6(13)7(14)11-12/h2-5H2,1H3,(H,11,14)
InChIKeyRPFIRUFPCOLEKD-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.74
Rot. Bonds5

About 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785570) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785570
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Name3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCBr
InChIInChI=1S/C8H12BrN3O2S/c1-12-8(15-5-3-2-4-9)10-6(13)7(14)11-12/h2-5H2,1H3,(H,11,14)
InChIKeyRPFIRUFPCOLEKD-UHFFFAOYSA-N
XLogP0.74
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785570) is 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCCCCBr.
What is the InChIKey of 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is RPFIRUFPCOLEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c1-12-8(15-5-3-2-4-9)10-6(13)7(14)11-12/h2-5H2,1H3,(H,11,14).
What are the key properties of 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 294.17 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).