(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

C15H12F4N4O — CID 134563836

IUPAC(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2(F)F)N1CC(F)(F)C1
InChIInChI=1S/C15H12F4N4O/c16-14(17)7-22(8-14)12(24)11-20-13-15(18,19)6-10(23(13)21-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyPVHRJDHWTOHMKS-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.45
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (PubChem CID 134563836) has the molecular formula C15H12F4N4O and a molecular weight of 340.28 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
PubChem CID134563836
Molecular FormulaC15H12F4N4O
Molecular Weight340.28 g/mol
Exact Mass340.09
IUPAC Name(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2(F)F)N1CC(F)(F)C1
InChIInChI=1S/C15H12F4N4O/c16-14(17)7-22(8-14)12(24)11-20-13-15(18,19)6-10(23(13)21-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyPVHRJDHWTOHMKS-UHFFFAOYSA-N
XLogP2.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (CID 134563836) is (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is O=C(c1nc2n(n1)C(c1ccccc1)CC2(F)F)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The InChIKey is PVHRJDHWTOHMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O/c16-14(17)7-22(8-14)12(24)11-20-13-15(18,19)6-10(23(13)21-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
(3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone has a molecular weight of 340.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-(7,7-difluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is sourced from PubChem (CID 134563836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).