difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate

C4H4F2N3O2S- — CID 139316432

IUPACdifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate
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)/p-1
InChIKeyCJBVJUHYANTVBJ-UHFFFAOYSA-M
MW196.16 g/mol
LogP0.04
Rot. Bonds2

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

difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate (PubChem CID 139316432) has the molecular formula C4H4F2N3O2S- and a molecular weight of 196.16 g/mol. Its IUPAC name is difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate.

Molecular Properties

Compound Namedifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate
PubChem CID139316432
Molecular FormulaC4H4F2N3O2S-
Molecular Weight196.16 g/mol
Exact Mass196.00
IUPAC Namedifluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate
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)/p-1
InChIKeyCJBVJUHYANTVBJ-UHFFFAOYSA-M
XLogP0.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methanesulfinate?
The IUPAC name of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate (CID 139316432) is difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate.
What is the SMILES notation for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate?
The canonical SMILES for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate is Cc1n[nH]nc1C(F)(F)S(=O)[O-].
What is the InChIKey of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate?
The InChIKey is CJBVJUHYANTVBJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate?
difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate has a molecular weight of 196.16 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(5-methyl-2H-triazol-4-yl)methanesulfinate is sourced from PubChem (CID 139316432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).