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

C10H8FN3O2S — CID 56687351

IUPAC6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyXIAWWFWHKYJXPL-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.89
Rot. Bonds3

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

6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 56687351) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID56687351
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyXIAWWFWHKYJXPL-UHFFFAOYSA-N
XLogP0.89
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
CID 6864792
5-(Benzylthio)-6-azauracil
CID 199787
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6870132
6-benzylsulfanyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
CID 716791
6-((2-Chlorobenzyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
CID 338293
6-((2-chloro-6-fluorobenzyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
CID 707851
6-[(4-fluorobenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
CID 728345
N'-benzylidene-2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]acetohydrazide
CID 5347019
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio]-N'-(3-phenyl-2-propen-1-ylidene)acetohydrazide
CID 5347057
6-[(4-chlorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 338292
N-carbamoyl-2-[1-(2-fluorophenyl)ethylsulfanyl]acetamide
CID 49154336
6-Benzylsulfanyl-2-methyl-1,2,4-triazine-3,5-dione
CID 281314

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 56687351) is 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCc2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is XIAWWFWHKYJXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-7-3-1-2-6(4-7)5-17-9-8(15)12-10(16)14-13-9/h1-4H,5H2,(H2,12,14,15,16).
What are the key properties of 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 253.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 56687351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).