6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C9H5F2N3OS — CID 7063888

IUPAC6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C9H5F2N3OS/c10-5-2-1-4(3-6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
InChIKeyJXUKXRHVTUCMBP-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.77
Rot. Bonds1

About 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7063888) has the molecular formula C9H5F2N3OS and a molecular weight of 241.22 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7063888
Molecular FormulaC9H5F2N3OS
Molecular Weight241.22 g/mol
Exact Mass241.01
IUPAC Name6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C9H5F2N3OS/c10-5-2-1-4(3-6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
InChIKeyJXUKXRHVTUCMBP-UHFFFAOYSA-N
XLogP1.77
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
CID 732514
4,5-Dihydro-5-oxo-3-phenyl-1H-pyrazole-1-carbothioamide
CID 2723870
6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione
CID 253363
3,4-Dihydro-6-(phenylmethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
CID 659040
4-Amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4H)-one
CID 4096251
6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 7063879
6-(4-Chlorophenyl)-3-thioxo-3,4-dihydro-1,2,4-tri-azin-5(2h)-one
CID 2818538
6-(4-Fluorobenzyl)-3-mercapto-1,2,4-triazin-5-ol
CID 82554304
4-(Diacetylmethyleneamino)-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazine-5(4h)-one
CID 15311343
4-amino-6-benzyl-3-mercapto-1,2,4-triazin-5(4H)-one
CID 13786044
1,2,4-Triazin-5(4H)-one, 6-(4-fluorophenyl)-2,3-
CID 13124857
4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile
CID 15430524

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7063888) is 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1-c1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is JXUKXRHVTUCMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3OS/c10-5-2-1-4(3-6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16).
What are the key properties of 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 241.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7063888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).