(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate

C10H8N3O2S- — CID 175275811

IUPAC(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
SMILESO=S([O-])Cc1nncc(-c2ccccc2)n1
InChIInChI=1S/C10H9N3O2S/c14-16(15)7-10-12-9(6-11-13-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/p-1
InChIKeyBIDUXZARPKENSV-UHFFFAOYSA-M
MW234.26 g/mol
LogP0.92
Rot. Bonds3

About (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate

(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate (PubChem CID 175275811) has the molecular formula C10H8N3O2S- and a molecular weight of 234.26 g/mol. Its IUPAC name is (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate.

Molecular Properties

Compound Name(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
PubChem CID175275811
Molecular FormulaC10H8N3O2S-
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
SMILESO=S([O-])Cc1nncc(-c2ccccc2)n1
InChIInChI=1S/C10H9N3O2S/c14-16(15)7-10-12-9(6-11-13-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/p-1
InChIKeyBIDUXZARPKENSV-UHFFFAOYSA-M
XLogP0.92
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.92
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-phenyl-1,2,4-triazin-3-yl)methanesulfinate?
The IUPAC name of (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate (CID 175275811) is (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate.
What is the SMILES notation for (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate?
The canonical SMILES for (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate is O=S([O-])Cc1nncc(-c2ccccc2)n1.
What is the InChIKey of (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate?
The InChIKey is BIDUXZARPKENSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O2S/c14-16(15)7-10-12-9(6-11-13-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/p-1.
What are the key properties of (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate?
(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate has a molecular weight of 234.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2,4-triazin-3-yl)methanesulfinate is sourced from PubChem (CID 175275811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).