[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite

C9H5Cl2N4O3S- — CID 56978377

IUPAC[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite
SMILESO=S([O-])Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15)/p-1
InChIKeyOCABUXACFGWHEQ-UHFFFAOYSA-M
MW320.14 g/mol
LogP2.09
Rot. Bonds4

About [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite

[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite (PubChem CID 56978377) has the molecular formula C9H5Cl2N4O3S- and a molecular weight of 320.14 g/mol. Its IUPAC name is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite.

Molecular Properties

Compound Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite
PubChem CID56978377
Molecular FormulaC9H5Cl2N4O3S-
Molecular Weight320.14 g/mol
Exact Mass318.95
IUPAC Name[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite
SMILESO=S([O-])Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIInChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15)/p-1
InChIKeyOCABUXACFGWHEQ-UHFFFAOYSA-M
XLogP2.09
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite?
The IUPAC name of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite (CID 56978377) is [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite.
What is the SMILES notation for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite?
The canonical SMILES for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite is O=S([O-])Oc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1.
What is the InChIKey of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite?
The InChIKey is OCABUXACFGWHEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)18-19(16)17/h1-4H,(H,16,17)(H,12,13,14,15)/p-1.
What are the key properties of [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite?
[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite has a molecular weight of 320.14 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl] sulfite is sourced from PubChem (CID 56978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).