(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C16H15F2N3O — CID 170345505

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1F)CC2
InChIInChI=1S/C16H15F2N3O/c17-11-4-2-1-3-10(11)12-5-6-13-19-21(14(22)20(12)13)16-7-15(18,8-16)9-16/h1-4,12H,5-9H2/t12-,15?,16?/m0/s1
InChIKeyAGDAUHKQXIYOBL-JQRITLKVSA-N
MW303.31 g/mol
LogP2.32
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345505) has the molecular formula C16H15F2N3O and a molecular weight of 303.31 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345505
Molecular FormulaC16H15F2N3O
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1F)CC2
InChIInChI=1S/C16H15F2N3O/c17-11-4-2-1-3-10(11)12-5-6-13-19-21(14(22)20(12)13)16-7-15(18,8-16)9-16/h1-4,12H,5-9H2/t12-,15?,16?/m0/s1
InChIKeyAGDAUHKQXIYOBL-JQRITLKVSA-N
XLogP2.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345505) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1F)CC2.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is AGDAUHKQXIYOBL-JQRITLKVSA-N. The full InChI is InChI=1S/C16H15F2N3O/c17-11-4-2-1-3-10(11)12-5-6-13-19-21(14(22)20(12)13)16-7-15(18,8-16)9-16/h1-4,12H,5-9H2/t12-,15?,16?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 303.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).