difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid

C4H5F2N3O2S — CID 139316433

IUPACdifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid
SMILESCc1n[nH]nc1C(F)(F)S(=O)O
InChIInChI=1S/C4H5F2N3O2S/c1-2-3(8-9-7-2)4(5,6)12(10)11/h1H3,(H,10,11)(H,7,8,9)
InChIKeyCJBVJUHYANTVBJ-UHFFFAOYSA-N
MW197.17 g/mol
LogP0.38
Rot. Bonds2

About difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid

difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid (PubChem CID 139316433) has the molecular formula C4H5F2N3O2S and a molecular weight of 197.17 g/mol. Its IUPAC name is difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid.

Molecular Properties

Compound Namedifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid
PubChem CID139316433
Molecular FormulaC4H5F2N3O2S
Molecular Weight197.17 g/mol
Exact Mass197.01
IUPAC Namedifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid
SMILESCc1n[nH]nc1C(F)(F)S(=O)O
InChIInChI=1S/C4H5F2N3O2S/c1-2-3(8-9-7-2)4(5,6)12(10)11/h1H3,(H,10,11)(H,7,8,9)
InChIKeyCJBVJUHYANTVBJ-UHFFFAOYSA-N
XLogP0.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 50.38
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 difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid?
The IUPAC name of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid (CID 139316433) is difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid.
What is the SMILES notation for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid?
The canonical SMILES for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid is Cc1n[nH]nc1C(F)(F)S(=O)O.
What is the InChIKey of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid?
The InChIKey is CJBVJUHYANTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3O2S/c1-2-3(8-9-7-2)4(5,6)12(10)11/h1H3,(H,10,11)(H,7,8,9).
What are the key properties of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid?
difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid has a molecular weight of 197.17 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinic acid is sourced from PubChem (CID 139316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).