(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

C17H17F2N3O — CID 170345518

IUPAC(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
SMILESO=c1n(C23CCC(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C17H17F2N3O/c18-12-5-11(6-13(19)7-12)14-1-2-15-20-22(16(23)21(14)15)17-4-3-10(8-17)9-17/h5-7,10,14H,1-4,8-9H2/t10?,14-,17?/m0/s1
InChIKeyMIQXXRBJJUFOAH-DPBGWIHLSA-N
MW317.34 g/mol
LogP2.76
Rot. Bonds2

About (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

(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 (PubChem CID 170345518) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170345518
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(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
SMILESO=c1n(C23CCC(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C17H17F2N3O/c18-12-5-11(6-13(19)7-12)14-1-2-15-20-22(16(23)21(14)15)17-4-3-10(8-17)9-17/h5-7,10,14H,1-4,8-9H2/t10?,14-,17?/m0/s1
InChIKeyMIQXXRBJJUFOAH-DPBGWIHLSA-N
XLogP2.76
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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
(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
(5S)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5-pyrazin-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345613
(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
[[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethyl]-oxosulfanium
CID 174143148
[5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-difluoromethanesulfinate
CID 170307017
(5R)-5-(3,5-difluorophenyl)pyrrolidin-2-one
CID 130659589
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345708
(5R)-5-(3,5-difluorophenyl)-5,6-dihydro-2H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-one
CID 170345826
6-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557133
(5S)-5-(3,5-difluorophenyl)-5,6-dihydro-2H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-one
CID 175958529

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1n(C23CCC(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2.
What is the InChIKey of (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?
The InChIKey is MIQXXRBJJUFOAH-DPBGWIHLSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-12-5-11(6-13(19)7-12)14-1-2-15-20-22(16(23)21(14)15)17-4-3-10(8-17)9-17/h5-7,10,14H,1-4,8-9H2/t10?,14-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170345518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).