[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite

C8H10F2N3O4S- — CID 89164174

IUPAC[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite
SMILESO=c1n(CC(F)(F)COS(=O)[O-])nc2n1CCC2
InChIInChI=1S/C8H11F2N3O4S/c9-8(10,5-17-18(15)16)4-13-7(14)12-3-1-2-6(12)11-13/h1-5H2,(H,15,16)/p-1
InChIKeyVWXCMYNVOJNXRO-UHFFFAOYSA-M
MW282.25 g/mol
LogP-0.56
Rot. Bonds5

About [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite

[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite (PubChem CID 89164174) has the molecular formula C8H10F2N3O4S- and a molecular weight of 282.25 g/mol. Its IUPAC name is [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite.

Molecular Properties

Compound Name[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite
PubChem CID89164174
Molecular FormulaC8H10F2N3O4S-
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite
SMILESO=c1n(CC(F)(F)COS(=O)[O-])nc2n1CCC2
InChIInChI=1S/C8H11F2N3O4S/c9-8(10,5-17-18(15)16)4-13-7(14)12-3-1-2-6(12)11-13/h1-5H2,(H,15,16)/p-1
InChIKeyVWXCMYNVOJNXRO-UHFFFAOYSA-M
XLogP-0.56
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite?
The IUPAC name of [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite (CID 89164174) is [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite.
What is the SMILES notation for [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite?
The canonical SMILES for [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite is O=c1n(CC(F)(F)COS(=O)[O-])nc2n1CCC2.
What is the InChIKey of [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite?
The InChIKey is VWXCMYNVOJNXRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F2N3O4S/c9-8(10,5-17-18(15)16)4-13-7(14)12-3-1-2-6(12)11-13/h1-5H2,(H,15,16)/p-1.
What are the key properties of [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite?
[2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite has a molecular weight of 282.25 g/mol, XLogP of -0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-(3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)propyl] sulfite is sourced from PubChem (CID 89164174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).