(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

C16H17FN4O — CID 134563872

IUPAC(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1(F)CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1
InChIInChI=1S/C16H17FN4O/c1-16(17)9-20(10-16)15(22)14-18-13-8-7-12(21(13)19-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyIOCATLMVGSYMGP-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.00
Rot. Bonds2

About (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (PubChem CID 134563872) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
PubChem CID134563872
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1(F)CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1
InChIInChI=1S/C16H17FN4O/c1-16(17)9-20(10-16)15(22)14-18-13-8-7-12(21(13)19-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyIOCATLMVGSYMGP-UHFFFAOYSA-N
XLogP2.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563992
(5R)-2-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134577395
(3,3-difluoroazetidin-1-yl)-(6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)methanone
CID 134564013
azetidin-1-yl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563867
(3,3-difluoroazetidin-1-yl)-(7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563970
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 174219340
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 134563928
N-[4-(5-cyano-2-methylphenyl)-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 170036802
(3,3-difluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone;(3-fluoroazetidin-1-yl)-(5-phenyl-6,7,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-8-yl)methanone
CID 159008570
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563832
[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412417

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The IUPAC name of (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (CID 134563872) is (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.
What is the SMILES notation for (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The canonical SMILES for (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is CC1(F)CN(C(=O)c2nc3n(n2)C(c2ccccc2)CC3)C1.
What is the InChIKey of (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The InChIKey is IOCATLMVGSYMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-16(17)9-20(10-16)15(22)14-18-13-8-7-12(21(13)19-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
(3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone has a molecular weight of 300.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylazetidin-1-yl)-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is sourced from PubChem (CID 134563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).