2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine

C9H4FN5O4S — CID 54412108

IUPAC2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
SMILESO=[N+]([O-])c1ccc(Sc2ncnc(F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4FN5O4S/c10-8-11-4-12-9(13-8)20-7-2-1-5(14(16)17)3-6(7)15(18)19/h1-4H
InChIKeyCRQCEQHKUXMXOW-UHFFFAOYSA-N
MW297.23 g/mol
LogP1.98
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine

2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine (PubChem CID 54412108) has the molecular formula C9H4FN5O4S and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
PubChem CID54412108
Molecular FormulaC9H4FN5O4S
Molecular Weight297.23 g/mol
Exact Mass297.00
IUPAC Name2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
SMILESO=[N+]([O-])c1ccc(Sc2ncnc(F)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4FN5O4S/c10-8-11-4-12-9(13-8)20-7-2-1-5(14(16)17)3-6(7)15(18)19/h1-4H
InChIKeyCRQCEQHKUXMXOW-UHFFFAOYSA-N
XLogP1.98
TPSA124.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
1-(2,4-dinitrophenyl)sulfanylbenzimidazole
CID 86169122
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine (CID 54412108) is 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine is O=[N+]([O-])c1ccc(Sc2ncnc(F)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine?
The InChIKey is CRQCEQHKUXMXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FN5O4S/c10-8-11-4-12-9(13-8)20-7-2-1-5(14(16)17)3-6(7)15(18)19/h1-4H.
What are the key properties of 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine?
2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine has a molecular weight of 297.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine is sourced from PubChem (CID 54412108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).