2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid

C13H11F4N3O2S — CID 138585931

IUPAC2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid
SMILESO=S(O)C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C(F)(F)F
InChIInChI=1S/C13H11F4N3O2S/c14-8-6-9(7-4-2-1-3-5-7)20-12(8)18-11(19-20)10(23(21)22)13(15,16)17/h1-5,8-10H,6H2,(H,21,22)/t8-,9-,10?/m0/s1
InChIKeyPIDZZGOFTJNJNG-XMCUXHSSSA-N
MW349.31 g/mol
LogP3.11
Rot. Bonds3

About 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid

2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid (PubChem CID 138585931) has the molecular formula C13H11F4N3O2S and a molecular weight of 349.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid
PubChem CID138585931
Molecular FormulaC13H11F4N3O2S
Molecular Weight349.31 g/mol
Exact Mass349.05
IUPAC Name2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid
SMILESO=S(O)C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C(F)(F)F
InChIInChI=1S/C13H11F4N3O2S/c14-8-6-9(7-4-2-1-3-5-7)20-12(8)18-11(19-20)10(23(21)22)13(15,16)17/h1-5,8-10H,6H2,(H,21,22)/t8-,9-,10?/m0/s1
InChIKeyPIDZZGOFTJNJNG-XMCUXHSSSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.11
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 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid?
The IUPAC name of 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid (CID 138585931) is 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid.
What is the SMILES notation for 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid?
The canonical SMILES for 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid is O=S(O)C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid?
The InChIKey is PIDZZGOFTJNJNG-XMCUXHSSSA-N. The full InChI is InChI=1S/C13H11F4N3O2S/c14-8-6-9(7-4-2-1-3-5-7)20-12(8)18-11(19-20)10(23(21)22)13(15,16)17/h1-5,8-10H,6H2,(H,21,22)/t8-,9-,10?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid?
2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid has a molecular weight of 349.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanesulfinic acid is sourced from PubChem (CID 138585931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).