2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

C11H9BrFN3 — CID 137408170

IUPAC2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILES[2H]C1(F)CC(c2ccccc2)n2nc(Br)nc21
InChIInChI=1S/C11H9BrFN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-5,8-9H,6H2/i8D
InChIKeySYIIYYDYEGITLS-BNEYPBHNSA-N
MW283.12 g/mol
LogP3.04
Rot. Bonds1

About 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (PubChem CID 137408170) has the molecular formula C11H9BrFN3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
PubChem CID137408170
Molecular FormulaC11H9BrFN3
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILES[2H]C1(F)CC(c2ccccc2)n2nc(Br)nc21
InChIInChI=1S/C11H9BrFN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-5,8-9H,6H2/i8D
InChIKeySYIIYYDYEGITLS-BNEYPBHNSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (CID 137408170) is 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is [2H]C1(F)CC(c2ccccc2)n2nc(Br)nc21.
What is the InChIKey of 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SYIIYYDYEGITLS-BNEYPBHNSA-N. The full InChI is InChI=1S/C11H9BrFN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-5,8-9H,6H2/i8D.
What are the key properties of 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 283.12 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 137408170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).