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

C17H16F3N3O — CID 170345631

IUPAC(5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1c(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1F
InChIInChI=1S/C17H16F3N3O/c1-9-11(18)4-10(5-12(9)19)13-2-3-14-21-23(15(24)22(13)14)17-6-16(20,7-17)8-17/h4-5,13H,2-3,6-8H2,1H3/t13-,16?,17?/m0/s1
InChIKeyYKAWTHKTGSVXOF-IGEOTXOUSA-N
MW335.33 g/mol
LogP2.77
Rot. Bonds2

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

(5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345631) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345631
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name(5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1c(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1F
InChIInChI=1S/C17H16F3N3O/c1-9-11(18)4-10(5-12(9)19)13-2-3-14-21-23(15(24)22(13)14)17-6-16(20,7-17)8-17/h4-5,13H,2-3,6-8H2,1H3/t13-,16?,17?/m0/s1
InChIKeyYKAWTHKTGSVXOF-IGEOTXOUSA-N
XLogP2.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-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)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345631) is (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is Cc1c(F)cc([C@@H]2CCc3nn(C45CC(F)(C4)C5)c(=O)n32)cc1F.
What is the InChIKey of (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is YKAWTHKTGSVXOF-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-9-11(18)4-10(5-12(9)19)13-2-3-14-21-23(15(24)22(13)14)17-6-16(20,7-17)8-17/h4-5,13H,2-3,6-8H2,1H3/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 335.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).