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

C18H19F2N3O — CID 170345508

IUPAC(5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC(F)(F)C12CC(n3nc4n(c3=O)[C@H](c3ccccc3)CC4)(C1)C2
InChIInChI=1S/C18H19F2N3O/c1-16(19,20)17-9-18(10-17,11-17)23-15(24)22-13(7-8-14(22)21-23)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-,17?,18?/m0/s1
InChIKeyYAMURIFKMULDSH-TZYSRNFLSA-N
MW331.37 g/mol
LogP3.11
Rot. Bonds3

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

(5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345508) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345508
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCC(F)(F)C12CC(n3nc4n(c3=O)[C@H](c3ccccc3)CC4)(C1)C2
InChIInChI=1S/C18H19F2N3O/c1-16(19,20)17-9-18(10-17,11-17)23-15(24)22-13(7-8-14(22)21-23)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-,17?,18?/m0/s1
InChIKeyYAMURIFKMULDSH-TZYSRNFLSA-N
XLogP3.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-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-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345508) is (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is CC(F)(F)C12CC(n3nc4n(c3=O)[C@H](c3ccccc3)CC4)(C1)C2.
What is the InChIKey of (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is YAMURIFKMULDSH-TZYSRNFLSA-N. The full InChI is InChI=1S/C18H19F2N3O/c1-16(19,20)17-9-18(10-17,11-17)23-15(24)22-13(7-8-14(22)21-23)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-,17?,18?/m0/s1.
What are the key properties of (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 331.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).