2H-triazol-4-ylmethanesulfinate

C3H4N3O2S- — CID 155297844

IUPAC2H-triazol-4-ylmethanesulfinate
SMILESO=S([O-])Cc1cn[nH]n1
InChIInChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6)/p-1
InChIKeyKOSWRBGBCGSESI-UHFFFAOYSA-M
MW146.15 g/mol
LogP-0.82
Rot. Bonds2

About 2H-triazol-4-ylmethanesulfinate

2H-triazol-4-ylmethanesulfinate (PubChem CID 155297844) has the molecular formula C3H4N3O2S- and a molecular weight of 146.15 g/mol. Its IUPAC name is 2H-triazol-4-ylmethanesulfinate.

Molecular Properties

Compound Name2H-triazol-4-ylmethanesulfinate
PubChem CID155297844
Molecular FormulaC3H4N3O2S-
Molecular Weight146.15 g/mol
Exact Mass146.00
IUPAC Name2H-triazol-4-ylmethanesulfinate
SMILESO=S([O-])Cc1cn[nH]n1
InChIInChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6)/p-1
InChIKeyKOSWRBGBCGSESI-UHFFFAOYSA-M
XLogP-0.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2H-triazol-4-ylmethanesulfinate?
The IUPAC name of 2H-triazol-4-ylmethanesulfinate (CID 155297844) is 2H-triazol-4-ylmethanesulfinate.
What is the SMILES notation for 2H-triazol-4-ylmethanesulfinate?
The canonical SMILES for 2H-triazol-4-ylmethanesulfinate is O=S([O-])Cc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-ylmethanesulfinate?
The InChIKey is KOSWRBGBCGSESI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6)/p-1.
What are the key properties of 2H-triazol-4-ylmethanesulfinate?
2H-triazol-4-ylmethanesulfinate has a molecular weight of 146.15 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylmethanesulfinate is sourced from PubChem (CID 155297844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).