3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole

C12H13BrN4 — CID 163542683

IUPAC3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole
SMILESCC1(C)CCc2nnc(-c3cccc(Br)n3)n21
InChIInChI=1S/C12H13BrN4/c1-12(2)7-6-10-15-16-11(17(10)12)8-4-3-5-9(13)14-8/h3-5H,6-7H2,1-2H3
InChIKeyFCLDCFCEJIGOTN-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.78
Rot. Bonds1

About 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole

3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole (PubChem CID 163542683) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole
PubChem CID163542683
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole
SMILESCC1(C)CCc2nnc(-c3cccc(Br)n3)n21
InChIInChI=1S/C12H13BrN4/c1-12(2)7-6-10-15-16-11(17(10)12)8-4-3-5-9(13)14-8/h3-5H,6-7H2,1-2H3
InChIKeyFCLDCFCEJIGOTN-UHFFFAOYSA-N
XLogP2.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole (CID 163542683) is 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole is CC1(C)CCc2nnc(-c3cccc(Br)n3)n21.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is FCLDCFCEJIGOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-12(2)7-6-10-15-16-11(17(10)12)8-4-3-5-9(13)14-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole?
3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 293.17 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 163542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).