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

C12H12FN3O2S2 — CID 10892368

IUPAC6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCCSCc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2S2/c13-9-3-1-8(2-4-9)7-19-5-6-20-11-10(17)14-12(18)16-15-11/h1-4H,5-7H2,(H2,14,16,17,18)
InChIKeyBJTDDGVSRZQOEV-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.62
Rot. Bonds6

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

6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 10892368) has the molecular formula C12H12FN3O2S2 and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID10892368
Molecular FormulaC12H12FN3O2S2
Molecular Weight313.38 g/mol
Exact Mass313.04
IUPAC Name6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCCSCc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O2S2/c13-9-3-1-8(2-4-9)7-19-5-6-20-11-10(17)14-12(18)16-15-11/h1-4H,5-7H2,(H2,14,16,17,18)
InChIKeyBJTDDGVSRZQOEV-UHFFFAOYSA-N
XLogP1.62
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 10892368) is 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCCSCc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is BJTDDGVSRZQOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S2/c13-9-3-1-8(2-4-9)7-19-5-6-20-11-10(17)14-12(18)16-15-11/h1-4H,5-7H2,(H2,14,16,17,18).
What are the key properties of 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 313.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-fluorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 10892368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).