5-chloro-1,2,4-triazine-3-sulfinate

C3HClN3O2S- — CID 91457643

IUPAC5-chloro-1,2,4-triazine-3-sulfinate
SMILESO=S([O-])c1nncc(Cl)n1
InChIInChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1H,(H,8,9)/p-1
InChIKeyGQFUDPPUHTUQEH-UHFFFAOYSA-M
MW178.58 g/mol
LogP-0.24
Rot. Bonds1

About 5-chloro-1,2,4-triazine-3-sulfinate

5-chloro-1,2,4-triazine-3-sulfinate (PubChem CID 91457643) has the molecular formula C3HClN3O2S- and a molecular weight of 178.58 g/mol. Its IUPAC name is 5-chloro-1,2,4-triazine-3-sulfinate.

Molecular Properties

Compound Name5-chloro-1,2,4-triazine-3-sulfinate
PubChem CID91457643
Molecular FormulaC3HClN3O2S-
Molecular Weight178.58 g/mol
Exact Mass177.95
IUPAC Name5-chloro-1,2,4-triazine-3-sulfinate
SMILESO=S([O-])c1nncc(Cl)n1
InChIInChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1H,(H,8,9)/p-1
InChIKeyGQFUDPPUHTUQEH-UHFFFAOYSA-M
XLogP-0.24
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,4-triazine-3-sulfinate?
The IUPAC name of 5-chloro-1,2,4-triazine-3-sulfinate (CID 91457643) is 5-chloro-1,2,4-triazine-3-sulfinate.
What is the SMILES notation for 5-chloro-1,2,4-triazine-3-sulfinate?
The canonical SMILES for 5-chloro-1,2,4-triazine-3-sulfinate is O=S([O-])c1nncc(Cl)n1.
What is the InChIKey of 5-chloro-1,2,4-triazine-3-sulfinate?
The InChIKey is GQFUDPPUHTUQEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2ClN3O2S/c4-2-1-5-7-3(6-2)10(8)9/h1H,(H,8,9)/p-1.
What are the key properties of 5-chloro-1,2,4-triazine-3-sulfinate?
5-chloro-1,2,4-triazine-3-sulfinate has a molecular weight of 178.58 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,4-triazine-3-sulfinate is sourced from PubChem (CID 91457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).