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

C16H14ClF2N3O — CID 170345577

IUPAC(5S)-5-(4-chloro-3-fluorophenyl)-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](c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C16H14ClF2N3O/c17-10-2-1-9(5-11(10)18)12-3-4-13-20-22(14(23)21(12)13)16-6-15(19,7-16)8-16/h1-2,5,12H,3-4,6-8H2/t12-,15?,16?/m0/s1
InChIKeyQZYRTQUZWARIHC-JQRITLKVSA-N
MW337.76 g/mol
LogP2.97
Rot. Bonds2

About (5S)-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 170345577) has the molecular formula C16H14ClF2N3O and a molecular weight of 337.76 g/mol. Its IUPAC name is (5S)-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345577
Molecular FormulaC16H14ClF2N3O
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name(5S)-5-(4-chloro-3-fluorophenyl)-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](c1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C16H14ClF2N3O/c17-10-2-1-9(5-11(10)18)12-3-4-13-20-22(14(23)21(12)13)16-6-15(19,7-16)8-16/h1-2,5,12H,3-4,6-8H2/t12-,15?,16?/m0/s1
InChIKeyQZYRTQUZWARIHC-JQRITLKVSA-N
XLogP2.97
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345577) is (5S)-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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](c1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of (5S)-5-(4-chloro-3-fluorophenyl)-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 QZYRTQUZWARIHC-JQRITLKVSA-N. The full InChI is InChI=1S/C16H14ClF2N3O/c17-10-2-1-9(5-11(10)18)12-3-4-13-20-22(14(23)21(12)13)16-6-15(19,7-16)8-16/h1-2,5,12H,3-4,6-8H2/t12-,15?,16?/m0/s1.
What are the key properties of (5S)-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 337.76 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chloro-3-fluorophenyl)-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 170345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).