5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate

C3F4N3O2S- — CID 91807537

IUPAC5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate
SMILESO=S([O-])C1(C(F)(F)F)N=NC(F)=N1
InChIInChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12)/p-1
InChIKeyNIHWJCXNDTZXAV-UHFFFAOYSA-M
MW218.11 g/mol
LogP0.87
Rot. Bonds1

About 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate

5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate (PubChem CID 91807537) has the molecular formula C3F4N3O2S- and a molecular weight of 218.11 g/mol. Its IUPAC name is 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate.

Molecular Properties

Compound Name5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate
PubChem CID91807537
Molecular FormulaC3F4N3O2S-
Molecular Weight218.11 g/mol
Exact Mass217.97
IUPAC Name5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate
SMILESO=S([O-])C1(C(F)(F)F)N=NC(F)=N1
InChIInChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12)/p-1
InChIKeyNIHWJCXNDTZXAV-UHFFFAOYSA-M
XLogP0.87
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate?
The IUPAC name of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate (CID 91807537) is 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate.
What is the SMILES notation for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate?
The canonical SMILES for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate is O=S([O-])C1(C(F)(F)F)N=NC(F)=N1.
What is the InChIKey of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate?
The InChIKey is NIHWJCXNDTZXAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12)/p-1.
What are the key properties of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate?
5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate has a molecular weight of 218.11 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate is sourced from PubChem (CID 91807537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).