1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol

C7H11N3O2S — CID 170819393

IUPAC1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)nn1
InChIInChI=1S/C7H11N3O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2,(H2,8,10)
InChIKeyXRSNOFUKJABXEM-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.62
Rot. Bonds3

About 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol

1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819393) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170819393
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)nn1
InChIInChI=1S/C7H11N3O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2,(H2,8,10)
InChIKeyXRSNOFUKJABXEM-UHFFFAOYSA-N
XLogP-0.62
TPSA92.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol 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-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170819393) is 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol is Nc1ccc(C(O)C(O)CS)nn1.
What is the InChIKey of 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is XRSNOFUKJABXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2,(H2,8,10).
What are the key properties of 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 201.25 g/mol, XLogP of -0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).