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

C17H17F2N3O — CID 170345512

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1cc(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)c1
InChIInChI=1S/C17H17F2N3O/c1-10-4-11(6-12(18)5-10)13-2-3-14-20-22(15(23)21(13)14)17-7-16(19,8-17)9-17/h4-6,13H,2-3,7-9H2,1H3/t13-,16?,17?/m0/s1
InChIKeyJQAWVYFVGDCWMX-IGEOTXOUSA-N
MW317.34 g/mol
LogP2.63
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345512) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345512
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1cc(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)c1
InChIInChI=1S/C17H17F2N3O/c1-10-4-11(6-12(18)5-10)13-2-3-14-20-22(15(23)21(13)14)17-7-16(19,8-17)9-17/h4-6,13H,2-3,7-9H2,1H3/t13-,16?,17?/m0/s1
InChIKeyJQAWVYFVGDCWMX-IGEOTXOUSA-N
XLogP2.63
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345512) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is Cc1cc(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)c1.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is JQAWVYFVGDCWMX-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-10-4-11(6-12(18)5-10)13-2-3-14-20-22(15(23)21(13)14)17-7-16(19,8-17)9-17/h4-6,13H,2-3,7-9H2,1H3/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 317.34 g/mol, XLogP of 2.63, 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-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).