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

C7H11FN4OS — CID 13217088

IUPAC4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(CF)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H11FN4OS/c1-7(2,3-8)4-5(13)12(9)6(14)11-10-4/h3,9H2,1-2H3,(H,11,14)
InChIKeyFPBNOXUFTPDDOP-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.26
Rot. Bonds2

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

4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13217088) has the molecular formula C7H11FN4OS and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13217088
Molecular FormulaC7H11FN4OS
Molecular Weight218.26 g/mol
Exact Mass218.06
IUPAC Name4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(CF)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H11FN4OS/c1-7(2,3-8)4-5(13)12(9)6(14)11-10-4/h3,9H2,1-2H3,(H,11,14)
InChIKeyFPBNOXUFTPDDOP-UHFFFAOYSA-N
XLogP0.26
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one
CID 676486
6-tert-Butyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 13169721
4-amino-6-ethyl-3-thioxo-2H-1,2,4-triazin-5-one
CID 21422676
4-(fluoroamino)-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 20488922
4-amino-6-(1-chloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13080270
4-amino-6-(1-methoxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13137135
3-SH-4-NH2-6Ipr-124triazine-5-one
CID 13424983
3-mercapto-4-amino-6-(1-ethylcyclopropyl)-1,2,4-triazin-5(4H)-one
CID 20488917
4-Amino-6-(1-methylcyclopropyl)-3-mercapto-1,2,4-triazin-5-one
CID 20488923
4-amino-6-tert-butyl-3-sulfanylidene-(614C)2H-1,2,4-triazin-5-one
CID 10821983
6-tert-butyl-4-nitroso-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 11063786
4-amino-6-(2,2-dimethylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13424982

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13217088) is 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(CF)c1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FPBNOXUFTPDDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4OS/c1-7(2,3-8)4-5(13)12(9)6(14)11-10-4/h3,9H2,1-2H3,(H,11,14).
What are the key properties of 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 218.26 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1-fluoro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).