(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H18FN3O — CID 170345503

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1)CCC2
InChIInChI=1S/C17H18FN3O/c18-16-9-17(10-16,11-16)21-15(22)20-13(7-4-8-14(20)19-21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,16?,17?/m0/s1
InChIKeyKOGDKBDFLDRIAA-IGEOTXOUSA-N
MW299.35 g/mol
LogP2.57
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 170345503) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID170345503
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1)CCC2
InChIInChI=1S/C17H18FN3O/c18-16-9-17(10-16,11-16)21-15(22)20-13(7-4-8-14(20)19-21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,16?,17?/m0/s1
InChIKeyKOGDKBDFLDRIAA-IGEOTXOUSA-N
XLogP2.57
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

(S)-5-(3-fluoro-5-methylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345512
(S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345631
(S)-5-(2,6-difluorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345495
(S)-5-(4-cyclopropylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345496
(5S)-2-[3-(difluoromethyl)bicyclo[1.1.1]pentan-1-yl]-5-(3,5-difluorophenyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345497
(S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-(o-tolyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345502
(5S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-(2-fluorophenyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345505
(5S)-2-[3-(1,1-difluoroethyl)bicyclo[1.1.1]pentan-1-yl]-5-phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345508
(+-)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-(3-fluoro-5-methylphenyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345519
(5S)-2-[3-(1,1-difluoroethyl)bicyclo[1.1.1]pentan-1-yl]-5-(3-fluorophenyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345521
(S)-4-(2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-3-oxo-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)benzonitrile
CID 170345524
3-[(5S)-5-(2-fluorophenyl)-3-oxo-6,7-dihydro-3H-pyrrolo[2,1-c][1,2,4]triazol-2(5H)-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 170345528

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 170345503) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccccc1)CCC2.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KOGDKBDFLDRIAA-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H18FN3O/c18-16-9-17(10-16,11-16)21-15(22)20-13(7-4-8-14(20)19-21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 299.35 g/mol, XLogP of 2.57, 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-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 170345503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).