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

C4HF5N3O2S- — CID 130420915

IUPACdifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
SMILESO=S([O-])C(F)(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12)/p-1
InChIKeyAFBCZKZSOBZJEI-UHFFFAOYSA-M
MW250.13 g/mol
LogP0.75
Rot. Bonds2

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

difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (PubChem CID 130420915) has the molecular formula C4HF5N3O2S- and a molecular weight of 250.13 g/mol. Its IUPAC name is difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.

Molecular Properties

Compound Namedifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
PubChem CID130420915
Molecular FormulaC4HF5N3O2S-
Molecular Weight250.13 g/mol
Exact Mass249.97
IUPAC Namedifluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate
SMILESO=S([O-])C(F)(F)c1n[nH]nc1C(F)(F)F
InChIInChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12)/p-1
InChIKeyAFBCZKZSOBZJEI-UHFFFAOYSA-M
XLogP0.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The IUPAC name of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate (CID 130420915) is difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate.
What is the SMILES notation for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The canonical SMILES for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is O=S([O-])C(F)(F)c1n[nH]nc1C(F)(F)F.
What is the InChIKey of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
The InChIKey is AFBCZKZSOBZJEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2F5N3O2S/c5-3(6,7)1-2(11-12-10-1)4(8,9)15(13)14/h(H,13,14)(H,10,11,12)/p-1.
What are the key properties of difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate?
difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate has a molecular weight of 250.13 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinate is sourced from PubChem (CID 130420915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).