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

C11H11FN4O2S — CID 107785865

IUPAC3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cccc(N)c1F
InChIInChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-3-2-4-7(13)8(6)12/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyKKJKKSXTBMCMIQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.48
Rot. Bonds3

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

3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785865) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785865
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cccc(N)c1F
InChIInChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-3-2-4-7(13)8(6)12/h2-4H,5,13H2,1H3,(H,15,18)
InChIKeyKKJKKSXTBMCMIQ-UHFFFAOYSA-N
XLogP0.48
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.48
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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Related Compounds

3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001437
3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786454
2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786071
3-[(2-chloro-3-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001415
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 107786082
3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786693
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001487
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786714
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786069
3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785803

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785865) is 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1cccc(N)c1F.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is KKJKKSXTBMCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-16-11(14-9(17)10(18)15-16)19-5-6-3-2-4-7(13)8(6)12/h2-4H,5,13H2,1H3,(H,15,18).
What are the key properties of 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 282.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).