4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile

C10H5F2N5OS — CID 15430524

IUPAC4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-c2n[nH]c(=S)n(N)c2=O)cc1F
InChIInChI=1S/C10H5F2N5OS/c11-6-2-5(7(12)1-4(6)3-13)8-9(18)17(14)10(19)16-15-8/h1-2H,14H2,(H,16,19)
InChIKeyLHLSAPHRALEHIX-UHFFFAOYSA-N
MW281.25 g/mol
LogP0.83
Rot. Bonds1

About 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile

4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile (PubChem CID 15430524) has the molecular formula C10H5F2N5OS and a molecular weight of 281.25 g/mol. Its IUPAC name is 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile
PubChem CID15430524
Molecular FormulaC10H5F2N5OS
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-c2n[nH]c(=S)n(N)c2=O)cc1F
InChIInChI=1S/C10H5F2N5OS/c11-6-2-5(7(12)1-4(6)3-13)8-9(18)17(14)10(19)16-15-8/h1-2H,14H2,(H,16,19)
InChIKeyLHLSAPHRALEHIX-UHFFFAOYSA-N
XLogP0.83
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile (CID 15430524) is 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(-c2n[nH]c(=S)n(N)c2=O)cc1F.
What is the InChIKey of 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile?
The InChIKey is LHLSAPHRALEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N5OS/c11-6-2-5(7(12)1-4(6)3-13)8-9(18)17(14)10(19)16-15-8/h1-2H,14H2,(H,16,19).
What are the key properties of 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile?
4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile has a molecular weight of 281.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 15430524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).