6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C8H12FN3OS — CID 13080275

IUPAC6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCn1c(=S)[nH]nc(C(C)(C)CF)c1=O
InChIInChI=1S/C8H12FN3OS/c1-8(2,4-9)5-6(13)12(3)7(14)11-10-5/h4H2,1-3H3,(H,11,14)
InChIKeyAOKSVYUEVHAUAP-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.08
Rot. Bonds2

About 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13080275) has the molecular formula C8H12FN3OS and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13080275
Molecular FormulaC8H12FN3OS
Molecular Weight217.27 g/mol
Exact Mass217.07
IUPAC Name6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCn1c(=S)[nH]nc(C(C)(C)CF)c1=O
InChIInChI=1S/C8H12FN3OS/c1-8(2,4-9)5-6(13)12(3)7(14)11-10-5/h4H2,1-3H3,(H,11,14)
InChIKeyAOKSVYUEVHAUAP-UHFFFAOYSA-N
XLogP1.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-Butyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 13169721
6-t-butyl-4-(N,N-dimethylcarbamoyl)-5-oxo-3-thioxo-4,5-dihydro-1,2,4-triazine
CID 14384669
6-tert-butyl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13124847
6-isopropyl-3-mercapto-4-methyl-1,2,4-triazin-5(4H)-one
CID 13124849
6-(2,3-dimethylbutan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13392766
6-Tert-butyl-4-methyl-2,3-dihydro-1,2,4-triazin-5-one
CID 21790115
6-tert-butyl-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82555007

Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13080275) is 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cn1c(=S)[nH]nc(C(C)(C)CF)c1=O.
What is the InChIKey of 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is AOKSVYUEVHAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3OS/c1-8(2,4-9)5-6(13)12(3)7(14)11-10-5/h4H2,1-3H3,(H,11,14).
What are the key properties of 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13080275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).