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

C5H4F4N3O2S- — CID 126590241

IUPACfluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate
SMILESCn1nc(C(F)S(=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C5H5F4N3O2S/c1-12-10-2(4(6)15(13)14)3(11-12)5(7,8)9/h4H,1H3,(H,13,14)/p-1
InChIKeyZTGPANIORPGYAF-UHFFFAOYSA-M
MW246.17 g/mol
LogP0.68
Rot. Bonds2

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

fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate (PubChem CID 126590241) has the molecular formula C5H4F4N3O2S- and a molecular weight of 246.17 g/mol. Its IUPAC name is fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate.

Molecular Properties

Compound Namefluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate
PubChem CID126590241
Molecular FormulaC5H4F4N3O2S-
Molecular Weight246.17 g/mol
Exact Mass246.00
IUPAC Namefluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate
SMILESCn1nc(C(F)S(=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C5H5F4N3O2S/c1-12-10-2(4(6)15(13)14)3(11-12)5(7,8)9/h4H,1H3,(H,13,14)/p-1
InChIKeyZTGPANIORPGYAF-UHFFFAOYSA-M
XLogP0.68
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 50.68
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 fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate?
The IUPAC name of fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate (CID 126590241) is fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate.
What is the SMILES notation for fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate?
The canonical SMILES for fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate is Cn1nc(C(F)S(=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate?
The InChIKey is ZTGPANIORPGYAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F4N3O2S/c1-12-10-2(4(6)15(13)14)3(11-12)5(7,8)9/h4H,1H3,(H,13,14)/p-1.
What are the key properties of fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate?
fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate has a molecular weight of 246.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanesulfinate is sourced from PubChem (CID 126590241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).