3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H9BrFN3O2S — CID 114001487

IUPAC3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H,15,18)
InChIKeyXKLPRDKIZIGVRB-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.66
Rot. Bonds3

About 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001487) has the molecular formula C11H9BrFN3O2S and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001487
Molecular FormulaC11H9BrFN3O2S
Molecular Weight346.18 g/mol
Exact Mass344.96
IUPAC Name3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H,15,18)
InChIKeyXKLPRDKIZIGVRB-UHFFFAOYSA-N
XLogP1.66
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001487) is 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is XKLPRDKIZIGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-2-7(12)4-8(13)3-6/h2-4H,5H2,1H3,(H,15,18).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 346.18 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).