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

C17H15FN4O — CID 170345524

IUPAC4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1
InChIInChI=1S/C17H15FN4O/c18-16-8-17(9-16,10-16)22-15(23)21-13(5-6-14(21)20-22)12-3-1-11(7-19)2-4-12/h1-4,13H,5-6,8-10H2/t13-,16?,17?/m0/s1
InChIKeyRCMCKPBKRPPILN-IGEOTXOUSA-N
MW310.33 g/mol
LogP2.05
Rot. Bonds2

About 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile

4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile (PubChem CID 170345524) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile
PubChem CID170345524
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1
InChIInChI=1S/C17H15FN4O/c18-16-8-17(9-16,10-16)22-15(23)21-13(5-6-14(21)20-22)12-3-1-11(7-19)2-4-12/h1-4,13H,5-6,8-10H2/t13-,16?,17?/m0/s1
InChIKeyRCMCKPBKRPPILN-IGEOTXOUSA-N
XLogP2.05
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile?
The IUPAC name of 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile (CID 170345524) is 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile is N#Cc1ccc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1.
What is the InChIKey of 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile?
The InChIKey is RCMCKPBKRPPILN-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-16-8-17(9-16,10-16)22-15(23)21-13(5-6-14(21)20-22)12-3-1-11(7-19)2-4-12/h1-4,13H,5-6,8-10H2/t13-,16?,17?/m0/s1.
What are the key properties of 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile?
4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile has a molecular weight of 310.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxo-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]benzonitrile is sourced from PubChem (CID 170345524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).