1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol

C7H10ClN3O2S — CID 170819675

IUPAC1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1cnc(C(O)C(O)CS)c(Cl)n1
InChIInChI=1S/C7H10ClN3O2S/c8-7-5(6(13)3(12)2-14)10-1-4(9)11-7/h1,3,6,12-14H,2H2,(H2,9,11)
InChIKeyZLMSXQHWUHUHLI-UHFFFAOYSA-N
MW235.70 g/mol
LogP0.04
Rot. Bonds3

About 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol

1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819675) has the molecular formula C7H10ClN3O2S and a molecular weight of 235.70 g/mol. Its IUPAC name is 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170819675
Molecular FormulaC7H10ClN3O2S
Molecular Weight235.70 g/mol
Exact Mass235.02
IUPAC Name1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1cnc(C(O)C(O)CS)c(Cl)n1
InChIInChI=1S/C7H10ClN3O2S/c8-7-5(6(13)3(12)2-14)10-1-4(9)11-7/h1,3,6,12-14H,2H2,(H2,9,11)
InChIKeyZLMSXQHWUHUHLI-UHFFFAOYSA-N
XLogP0.04
TPSA92.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-amino-3-chloropyrazin-2-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-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol (CID 170819675) is 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol is Nc1cnc(C(O)C(O)CS)c(Cl)n1.
What is the InChIKey of 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is ZLMSXQHWUHUHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2S/c8-7-5(6(13)3(12)2-14)10-1-4(9)11-7/h1,3,6,12-14H,2H2,(H2,9,11).
What are the key properties of 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol?
1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 235.70 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).