1,3,5-triazin-2-yl naphthalene-1-sulfonate

C13H9N3O3S — CID 175295881

IUPAC1,3,5-triazin-2-yl naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1ncncn1)c1cccc2ccccc12
InChIInChI=1S/C13H9N3O3S/c17-20(18,19-13-15-8-14-9-16-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyROVVOWSIZVVFGS-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.79
Rot. Bonds3

About 1,3,5-triazin-2-yl naphthalene-1-sulfonate

1,3,5-triazin-2-yl naphthalene-1-sulfonate (PubChem CID 175295881) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl naphthalene-1-sulfonate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl naphthalene-1-sulfonate
PubChem CID175295881
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name1,3,5-triazin-2-yl naphthalene-1-sulfonate
SMILESO=S(=O)(Oc1ncncn1)c1cccc2ccccc12
InChIInChI=1S/C13H9N3O3S/c17-20(18,19-13-15-8-14-9-16-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyROVVOWSIZVVFGS-UHFFFAOYSA-N
XLogP1.79
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,3,5-triazin-2-yl naphthalene-1-sulfonate 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 1,3,5-triazin-2-yl naphthalene-1-sulfonate?
The IUPAC name of 1,3,5-triazin-2-yl naphthalene-1-sulfonate (CID 175295881) is 1,3,5-triazin-2-yl naphthalene-1-sulfonate.
What is the SMILES notation for 1,3,5-triazin-2-yl naphthalene-1-sulfonate?
The canonical SMILES for 1,3,5-triazin-2-yl naphthalene-1-sulfonate is O=S(=O)(Oc1ncncn1)c1cccc2ccccc12.
What is the InChIKey of 1,3,5-triazin-2-yl naphthalene-1-sulfonate?
The InChIKey is ROVVOWSIZVVFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-20(18,19-13-15-8-14-9-16-13)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H.
What are the key properties of 1,3,5-triazin-2-yl naphthalene-1-sulfonate?
1,3,5-triazin-2-yl naphthalene-1-sulfonate has a molecular weight of 287.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl naphthalene-1-sulfonate is sourced from PubChem (CID 175295881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).