2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane

C13H17BrFN3 — CID 142515028

IUPAC2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane
SMILESC=C/C=C(\C=C)C1CC(F)c2nc(Br)nn21.CC
InChIInChI=1S/C11H11BrFN3.C2H6/c1-3-5-7(4-2)9-6-8(13)10-14-11(12)15-16(9)10;1-2/h3-5,8-9H,1-2,6H2;1-2H3/b7-5+;
InChIKeyUDBAJJBFEFWQAM-GZOLSCHFSA-N
MW314.20 g/mol
LogP4.32
Rot. Bonds3

About 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane

2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane (PubChem CID 142515028) has the molecular formula C13H17BrFN3 and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane.

Molecular Properties

Compound Name2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane
PubChem CID142515028
Molecular FormulaC13H17BrFN3
Molecular Weight314.20 g/mol
Exact Mass313.06
IUPAC Name2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane
SMILESC=C/C=C(\C=C)C1CC(F)c2nc(Br)nn21.CC
InChIInChI=1S/C11H11BrFN3.C2H6/c1-3-5-7(4-2)9-6-8(13)10-14-11(12)15-16(9)10;1-2/h3-5,8-9H,1-2,6H2;1-2H3/b7-5+;
InChIKeyUDBAJJBFEFWQAM-GZOLSCHFSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571886
(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412513
2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
(5S)-5-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553481
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553531
2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553911
(5S,7S)-2-[(R)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553912
(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553913
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
(5S,7S)-7-fluoro-5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-2-(trifluoromethylsulfanyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577289
2-ethylsulfanyl-5-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane?
The IUPAC name of 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane (CID 142515028) is 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane.
What is the SMILES notation for 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane?
The canonical SMILES for 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane is C=C/C=C(\C=C)C1CC(F)c2nc(Br)nn21.CC.
What is the InChIKey of 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane?
The InChIKey is UDBAJJBFEFWQAM-GZOLSCHFSA-N. The full InChI is InChI=1S/C11H11BrFN3.C2H6/c1-3-5-7(4-2)9-6-8(13)10-14-11(12)15-16(9)10;1-2/h3-5,8-9H,1-2,6H2;1-2H3/b7-5+;.
What are the key properties of 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane?
2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane has a molecular weight of 314.20 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane is sourced from PubChem (CID 142515028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).