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

C4H4F3N3O2S — CID 130420920

IUPAC[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
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)
InChIKeyFWQOOHXOFWLTOR-UHFFFAOYSA-N
MW215.16 g/mol
LogP0.55
Rot. Bonds2

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

[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (PubChem CID 130420920) has the molecular formula C4H4F3N3O2S and a molecular weight of 215.16 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
PubChem CID130420920
Molecular FormulaC4H4F3N3O2S
Molecular Weight215.16 g/mol
Exact Mass215.00
IUPAC Name[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid
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)
InChIKeyFWQOOHXOFWLTOR-UHFFFAOYSA-N
XLogP0.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]methanesulfinic acid?
The IUPAC name of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid (CID 130420920) is [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The canonical SMILES for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is O=S(O)Cc1n[nH]nc1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
The InChIKey is FWQOOHXOFWLTOR-UHFFFAOYSA-N. 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).
What are the key properties of [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid?
[5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid has a molecular weight of 215.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2H-triazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 130420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).