[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate

C4H3F3N3O2S- — CID 130420919

IUPAC[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
SMILESO=S([O-])Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2S/c5-4(6,7)3-2(1-13(11)12)8-10-9-3/h1H2,(H,11,12)(H,8,9,10)/p-1
InChIKeyFWQOOHXOFWLTOR-UHFFFAOYSA-M
MW214.15 g/mol
LogP0.20
Rot. Bonds2

About [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate

[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (PubChem CID 130420919) has the molecular formula C4H3F3N3O2S- and a molecular weight of 214.15 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
PubChem CID130420919
Molecular FormulaC4H3F3N3O2S-
Molecular Weight214.15 g/mol
Exact Mass213.99
IUPAC Name[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
SMILESO=S([O-])Cc1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2S/c5-4(6,7)3-2(1-13(11)12)8-10-9-3/h1H2,(H,11,12)(H,8,9,10)/p-1
InChIKeyFWQOOHXOFWLTOR-UHFFFAOYSA-M
XLogP0.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 50.20
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 [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The IUPAC name of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (CID 130420919) is [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.
What is the SMILES notation for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The canonical SMILES for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is O=S([O-])Cc1n[nH]nc1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The InChIKey is FWQOOHXOFWLTOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F3N3O2S/c5-4(6,7)3-2(1-13(11)12)8-10-9-3/h1H2,(H,11,12)(H,8,9,10)/p-1.
What are the key properties of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate has a molecular weight of 214.15 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is sourced from PubChem (CID 130420919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).