2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile

C11H6F2N4OS — CID 11334982

IUPAC2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile
SMILESCn1c(=S)[nH]nc(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H6F2N4OS/c1-17-10(18)9(15-16-11(17)19)6-3-7(12)5(4-14)2-8(6)13/h2-3H,1H3,(H,16,19)
InChIKeyFDSYLJGWAIWKTF-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.65
Rot. Bonds1

About 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile

2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile (PubChem CID 11334982) has the molecular formula C11H6F2N4OS and a molecular weight of 280.26 g/mol. Its IUPAC name is 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile
PubChem CID11334982
Molecular FormulaC11H6F2N4OS
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile
SMILESCn1c(=S)[nH]nc(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C11H6F2N4OS/c1-17-10(18)9(15-16-11(17)19)6-3-7(12)5(4-14)2-8(6)13/h2-3H,1H3,(H,16,19)
InChIKeyFDSYLJGWAIWKTF-UHFFFAOYSA-N
XLogP1.65
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile (CID 11334982) is 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile is Cn1c(=S)[nH]nc(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile?
The InChIKey is FDSYLJGWAIWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N4OS/c1-17-10(18)9(15-16-11(17)19)6-3-7(12)5(4-14)2-8(6)13/h2-3H,1H3,(H,16,19).
What are the key properties of 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile?
2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile has a molecular weight of 280.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(4-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)benzonitrile is sourced from PubChem (CID 11334982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).