2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C18H18F3N3 — CID 167297266

About 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297266) has the molecular formula C18H18F3N3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

• Compound Name: 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
• PubChem CID: 167297266
• Molecular Formula: C18H18F3N3
• Molecular Weight: 333.36 g/mol
• Exact Mass: 333.15
• IUPAC Name: 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
• SMILES: CC1C2CC1(C(F)(F)c1nc3n(n1)C(c1ccccc1)CC3F)C2
• InChI: InChI=1S/C18H18F3N3/c1-10-12-8-17(10,9-12)18(20,21)16-22-15-13(19)7-14(24(15)23-16)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3
• InChIKey: RKXPHMUDNJDRRY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.36
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The IUPAC name of 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297266) is 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

What is the SMILES notation for 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The canonical SMILES for 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC1C2CC1(C(F)(F)c1nc3n(n1)C(c1ccccc1)CC3F)C2.

What is the InChIKey of 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The InChIKey is RKXPHMUDNJDRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3/c1-10-12-8-17(10,9-12)18(20,21)16-22-15-13(19)7-14(24(15)23-16)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3.

What are the key properties of 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 333.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(2-methyl-1-bicyclo[1.1.1]pentanyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).