3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide

C9H8ClN3O2S — CID 70513134

IUPAC3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide
SMILESCN1C(Cl)=NS(=O)(=O)N=C1c1ccccc1
InChIInChI=1S/C9H8ClN3O2S/c1-13-8(7-5-3-2-4-6-7)11-16(14,15)12-9(13)10/h2-6H,1H3
InChIKeyJDIFSASOLXFOLL-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.22
Rot. Bonds1

About 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide

3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide (PubChem CID 70513134) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide
PubChem CID70513134
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide
SMILESCN1C(Cl)=NS(=O)(=O)N=C1c1ccccc1
InChIInChI=1S/C9H8ClN3O2S/c1-13-8(7-5-3-2-4-6-7)11-16(14,15)12-9(13)10/h2-6H,1H3
InChIKeyJDIFSASOLXFOLL-UHFFFAOYSA-N
XLogP1.22
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide?
The IUPAC name of 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide (CID 70513134) is 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide.
What is the SMILES notation for 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide?
The canonical SMILES for 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide is CN1C(Cl)=NS(=O)(=O)N=C1c1ccccc1.
What is the InChIKey of 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide?
The InChIKey is JDIFSASOLXFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-13-8(7-5-3-2-4-6-7)11-16(14,15)12-9(13)10/h2-6H,1H3.
What are the key properties of 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide?
3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide has a molecular weight of 257.70 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-phenyl-1,2,4,6-thiatriazine 1,1-dioxide is sourced from PubChem (CID 70513134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).