2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H14F3N3 — CID 138543202

IUPAC2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC1CC(c2ccccc2)n2nc(CC3CC3(F)F)nc21
InChIInChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2
InChIKeyYASNUJHAYIJJNC-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.48
Rot. Bonds3

About 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543202) has the molecular formula C15H14F3N3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543202
Molecular FormulaC15H14F3N3
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC1CC(c2ccccc2)n2nc(CC3CC3(F)F)nc21
InChIInChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2
InChIKeyYASNUJHAYIJJNC-UHFFFAOYSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543202) is 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is FC1CC(c2ccccc2)n2nc(CC3CC3(F)F)nc21.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is YASNUJHAYIJJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2.
What are the key properties of 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 293.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).