[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate

C12H8F4N3O2S- — CID 170307017

IUPAC[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate
SMILESO=S([O-])C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C12H9F4N3O2S/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)22(20)21/h3-5,9H,1-2H2,(H,20,21)/p-1
InChIKeyURTDADWZNOYLPX-UHFFFAOYSA-M
MW334.27 g/mol
LogP2.02
Rot. Bonds3

About [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate

[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate (PubChem CID 170307017) has the molecular formula C12H8F4N3O2S- and a molecular weight of 334.27 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate
PubChem CID170307017
Molecular FormulaC12H8F4N3O2S-
Molecular Weight334.27 g/mol
Exact Mass334.03
IUPAC Name[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate
SMILESO=S([O-])C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C12H9F4N3O2S/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)22(20)21/h3-5,9H,1-2H2,(H,20,21)/p-1
InChIKeyURTDADWZNOYLPX-UHFFFAOYSA-M
XLogP2.02
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.02
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 [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate?
The IUPAC name of [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate (CID 170307017) is [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate.
What is the SMILES notation for [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate?
The canonical SMILES for [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate is O=S([O-])C(F)(F)c1nc2n(n1)C(c1cc(F)cc(F)c1)CC2.
What is the InChIKey of [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate?
The InChIKey is URTDADWZNOYLPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F4N3O2S/c13-7-3-6(4-8(14)5-7)9-1-2-10-17-11(18-19(9)10)12(15,16)22(20)21/h3-5,9H,1-2H2,(H,20,21)/p-1.
What are the key properties of [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate?
[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate has a molecular weight of 334.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate is sourced from PubChem (CID 170307017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).