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

C17H18FN3O — CID 170345502

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1ccccc1[C@@H]1CCc2nn(C34CC(F)(C3)C4)c(=O)n21
InChIInChI=1S/C17H18FN3O/c1-11-4-2-3-5-12(11)13-6-7-14-19-21(15(22)20(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2,1H3/t13-,16?,17?/m0/s1
InChIKeyLWYRVVJVNROIAJ-IGEOTXOUSA-N
MW299.35 g/mol
LogP2.49
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-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-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345502) 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-(2-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-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345502
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1ccccc1[C@@H]1CCc2nn(C34CC(F)(C3)C4)c(=O)n21
InChIInChI=1S/C17H18FN3O/c1-11-4-2-3-5-12(11)13-6-7-14-19-21(15(22)20(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2,1H3/t13-,16?,17?/m0/s1
InChIKeyLWYRVVJVNROIAJ-IGEOTXOUSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-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-(2-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-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345502) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-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-(2-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-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is Cc1ccccc1[C@@H]1CCc2nn(C34CC(F)(C3)C4)c(=O)n21.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is LWYRVVJVNROIAJ-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-11-4-2-3-5-12(11)13-6-7-14-19-21(15(22)20(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2,1H3/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(2-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-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 299.35 g/mol, XLogP of 2.49, 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-methylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).