3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H11FN4O2S — CID 107785723

IUPAC3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1cc(Sc2nc(=O)c(=O)[nH]n2C)c(N)cc1F
InChIInChI=1S/C11H11FN4O2S/c1-5-3-8(7(13)4-6(5)12)19-11-14-9(17)10(18)15-16(11)2/h3-4H,13H2,1-2H3,(H,15,18)
InChIKeyUBXVMVUWHRBLLL-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.65
Rot. Bonds2

About 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785723) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785723
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCc1cc(Sc2nc(=O)c(=O)[nH]n2C)c(N)cc1F
InChIInChI=1S/C11H11FN4O2S/c1-5-3-8(7(13)4-6(5)12)19-11-14-9(17)10(18)15-16(11)2/h3-4H,13H2,1-2H3,(H,15,18)
InChIKeyUBXVMVUWHRBLLL-UHFFFAOYSA-N
XLogP0.65
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785723) is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cc1cc(Sc2nc(=O)c(=O)[nH]n2C)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is UBXVMVUWHRBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-5-3-8(7(13)4-6(5)12)19-11-14-9(17)10(18)15-16(11)2/h3-4H,13H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 282.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).