6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

C9H9FN4OS — CID 171347228

IUPAC6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESNc1ccc(F)cc1C1=NNC(S)NC1=O
InChIInChI=1S/C9H9FN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3,9,14,16H,11H2,(H,12,15)
InChIKeyPQDZJWQFZPNLLN-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.04
Rot. Bonds1

About 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (PubChem CID 171347228) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
PubChem CID171347228
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESNc1ccc(F)cc1C1=NNC(S)NC1=O
InChIInChI=1S/C9H9FN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3,9,14,16H,11H2,(H,12,15)
InChIKeyPQDZJWQFZPNLLN-UHFFFAOYSA-N
XLogP0.04
TPSA79.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-Aminophenyl)-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 713886
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 3000331
6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171356633
4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide
CID 171356702
6-(2-amino-5-fluorophenyl)-3-(4-fluoroanilino)-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171357876
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155812976
6-(2-aminophenyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 676581
6-[2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6497056
6-(2-aminophenyl)-4-methyl-2H-1,2,4-triazine-3,5-dione
CID 12290870
6-(2-Aminophenyl)-2-methyl-1,2,4-triazine-3,5-dione
CID 12290876
6-(2-Aminophenyl)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 12290877

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (CID 171347228) is 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is Nc1ccc(F)cc1C1=NNC(S)NC1=O.
What is the InChIKey of 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The InChIKey is PQDZJWQFZPNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3,9,14,16H,11H2,(H,12,15).
What are the key properties of 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one has a molecular weight of 240.26 g/mol, XLogP of 0.04, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 171347228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).