(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol

C36H34Br3F2N9O — CID 157278118

IUPAC(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol
SMILESCc1ccccc1[C@@H]1C[C@@H](F)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@@H](O)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@H](F)c2nc(Br)nn21
InChIInChI=1S/2C12H11BrFN3.C12H12BrN3O/c2*1-7-4-2-3-5-8(7)10-6-9(14)11-15-12(13)16-17(10)11;1-7-4-2-3-5-8(7)9-6-10(17)11-14-12(13)15-16(9)11/h2*2-5,9-10H,6H2,1H3;2-5,9-10,17H,6H2,1H3/t9-,10+;9-,10-;9-,10+/m100/s1
InChIKeyAZIMYISDMJADHX-PXLASBFWSA-N
MW886.44 g/mol
LogP9.08
Rot. Bonds3

About (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol

(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol (PubChem CID 157278118) has the molecular formula C36H34Br3F2N9O and a molecular weight of 886.44 g/mol. Its IUPAC name is (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol.

Molecular Properties

Compound Name(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol
PubChem CID157278118
Molecular FormulaC36H34Br3F2N9O
Molecular Weight886.44 g/mol
Exact Mass883.04
IUPAC Name(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol
SMILESCc1ccccc1[C@@H]1C[C@@H](F)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@@H](O)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@H](F)c2nc(Br)nn21
InChIInChI=1S/2C12H11BrFN3.C12H12BrN3O/c2*1-7-4-2-3-5-8(7)10-6-9(14)11-15-12(13)16-17(10)11;1-7-4-2-3-5-8(7)9-6-10(17)11-14-12(13)15-16(9)11/h2*2-5,9-10H,6H2,1H3;2-5,9-10,17H,6H2,1H3/t9-,10+;9-,10-;9-,10+/m100/s1
InChIKeyAZIMYISDMJADHX-PXLASBFWSA-N
XLogP9.08
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.44
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol?
The IUPAC name of (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol (CID 157278118) is (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol.
What is the SMILES notation for (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol?
The canonical SMILES for (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol is Cc1ccccc1[C@@H]1C[C@@H](F)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@@H](O)c2nc(Br)nn21.Cc1ccccc1[C@@H]1C[C@H](F)c2nc(Br)nn21.
What is the InChIKey of (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol?
The InChIKey is AZIMYISDMJADHX-PXLASBFWSA-N. The full InChI is InChI=1S/2C12H11BrFN3.C12H12BrN3O/c2*1-7-4-2-3-5-8(7)10-6-9(14)11-15-12(13)16-17(10)11;1-7-4-2-3-5-8(7)9-6-10(17)11-14-12(13)15-16(9)11/h2*2-5,9-10H,6H2,1H3;2-5,9-10,17H,6H2,1H3/t9-,10+;9-,10-;9-,10+/m100/s1.
What are the key properties of (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol?
(5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol has a molecular weight of 886.44 g/mol, XLogP of 9.08, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-bromo-7-fluoro-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7R)-2-bromo-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-7-ol is sourced from PubChem (CID 157278118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).