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

C17H15FN4O — CID 170681447

IUPAC(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILES[C-]#[N+]c1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1
InChIInChI=1S/C17H15FN4O/c1-19-12-4-2-11(3-5-12)13-6-7-14-20-22(15(23)21(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2/t13-,16?,17?/m0/s1
InChIKeyWHKPCSMRYFGEDU-IGEOTXOUSA-N
MW310.33 g/mol
LogP2.73
Rot. Bonds2

About (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170681447) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170681447
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILES[C-]#[N+]c1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1
InChIInChI=1S/C17H15FN4O/c1-19-12-4-2-11(3-5-12)13-6-7-14-20-22(15(23)21(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2/t13-,16?,17?/m0/s1
InChIKeyWHKPCSMRYFGEDU-IGEOTXOUSA-N
XLogP2.73
TPSA44.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Related Compounds

(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(5-fluoro-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345657
3-[(5S)-5-(4-chlorophenyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 170345594
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345623
(5S)-2-(1-bicyclo[2.1.1]hexanyl)-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345518
5-(4-chlorophenyl)-2-(3-fluorobut-3-enyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170593106
2-(3-chloro-4-fluorophenyl)-1-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 59686034
(3,3-difluoroazetidin-1-yl)-(6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)methanone
CID 134564013
4-(4-isocyanophenyl)azepane
CID 123904335
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643
methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
CID 172552770
(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563872
(1S)-7-bromo-6-fluoro-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156452

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170681447) is (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-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-(4-isocyanophenyl)-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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is [C-]#[N+]c1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1.
What is the InChIKey of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is WHKPCSMRYFGEDU-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-19-12-4-2-11(3-5-12)13-6-7-14-20-22(15(23)21(13)14)17-8-16(18,9-17)10-17/h2-5,13H,6-10H2/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-(4-isocyanophenyl)-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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 310.33 g/mol, XLogP of 2.73, 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-(4-isocyanophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170681447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).