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

C16H13ClF3N3O — CID 170345532

IUPAC(5S)-5-(4-chloro-3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)c(Cl)c(F)c1)CC2
InChIInChI=1S/C16H13ClF3N3O/c17-13-9(18)3-8(4-10(13)19)11-1-2-12-21-23(14(24)22(11)12)16-5-15(20,6-16)7-16/h3-4,11H,1-2,5-7H2/t11-,15?,16?/m0/s1
InChIKeyLKXGNZBPBSYINC-SOISORPOSA-N
MW355.75 g/mol
LogP3.11
Rot. Bonds2

About (5S)-5-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-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 170345532) has the molecular formula C16H13ClF3N3O and a molecular weight of 355.75 g/mol. Its IUPAC name is (5S)-5-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345532
Molecular FormulaC16H13ClF3N3O
Molecular Weight355.75 g/mol
Exact Mass355.07
IUPAC Name(5S)-5-(4-chloro-3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)c(Cl)c(F)c1)CC2
InChIInChI=1S/C16H13ClF3N3O/c17-13-9(18)3-8(4-10(13)19)11-1-2-12-21-23(14(24)22(11)12)16-5-15(20,6-16)7-16/h3-4,11H,1-2,5-7H2/t11-,15?,16?/m0/s1
InChIKeyLKXGNZBPBSYINC-SOISORPOSA-N
XLogP3.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (5S)-5-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345532) is (5S)-5-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)c(Cl)c(F)c1)CC2.
What is the InChIKey of (5S)-5-(4-chloro-3,5-difluorophenyl)-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 LKXGNZBPBSYINC-SOISORPOSA-N. The full InChI is InChI=1S/C16H13ClF3N3O/c17-13-9(18)3-8(4-10(13)19)11-1-2-12-21-23(14(24)22(11)12)16-5-15(20,6-16)7-16/h3-4,11H,1-2,5-7H2/t11-,15?,16?/m0/s1.
What are the key properties of (5S)-5-(4-chloro-3,5-difluorophenyl)-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-(4-chloro-3,5-difluorophenyl)-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 355.75 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chloro-3,5-difluorophenyl)-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 170345532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).