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

C16H14F3N3O — CID 170345495

IUPAC(5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1c(F)cccc1F)CC2
InChIInChI=1S/C16H14F3N3O/c17-9-2-1-3-10(18)13(9)11-4-5-12-20-22(14(23)21(11)12)16-6-15(19,7-16)8-16/h1-3,11H,4-8H2/t11-,15?,16?/m0/s1
InChIKeyXWSGQEJRPADYAW-SOISORPOSA-N
MW321.30 g/mol
LogP2.46
Rot. Bonds2

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

(5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345495) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345495
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name(5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1c(F)cccc1F)CC2
InChIInChI=1S/C16H14F3N3O/c17-9-2-1-3-10(18)13(9)11-4-5-12-20-22(14(23)21(11)12)16-6-15(19,7-16)8-16/h1-3,11H,4-8H2/t11-,15?,16?/m0/s1
InChIKeyXWSGQEJRPADYAW-SOISORPOSA-N
XLogP2.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-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)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345495) is (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1c(F)cccc1F)CC2.
What is the InChIKey of (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is XWSGQEJRPADYAW-SOISORPOSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-9-2-1-3-10(18)13(9)11-4-5-12-20-22(14(23)21(11)12)16-6-15(19,7-16)8-16/h1-3,11H,4-8H2/t11-,15?,16?/m0/s1.
What are the key properties of (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 321.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,6-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).