2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C11H14BrN3 — CID 138553480

IUPAC2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/C)C1CCc2nc(Br)nn21
InChIInChI=1S/C11H14BrN3/c1-3-5-8(4-2)9-6-7-10-13-11(12)14-15(9)10/h3-5,9H,6-7H2,1-2H3/b5-3-,8-4+
InChIKeyJUOVRLBECFXZIK-VOGDQUTBSA-N
MW268.16 g/mol
LogP3.05
Rot. Bonds2

About 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553480) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553480
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/C)C1CCc2nc(Br)nn21
InChIInChI=1S/C11H14BrN3/c1-3-5-8(4-2)9-6-7-10-13-11(12)14-15(9)10/h3-5,9H,6-7H2,1-2H3/b5-3-,8-4+
InChIKeyJUOVRLBECFXZIK-VOGDQUTBSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553480) is 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C/C=C\C(=C/C)C1CCc2nc(Br)nn21.
What is the InChIKey of 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JUOVRLBECFXZIK-VOGDQUTBSA-N. The full InChI is InChI=1S/C11H14BrN3/c1-3-5-8(4-2)9-6-7-10-13-11(12)14-15(9)10/h3-5,9H,6-7H2,1-2H3/b5-3-,8-4+.
What are the key properties of 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 268.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).