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

C15H19BrClN3 — CID 137412608

IUPAC2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C(Cl)=C\C=C/C(C)CC)C1CCc2nc(Br)nn21
InChIInChI=1S/C15H19BrClN3/c1-4-10(2)6-5-7-12(17)11(3)13-8-9-14-18-15(16)19-20(13)14/h5-7,10,13H,3-4,8-9H2,1-2H3/b6-5-,12-7+
InChIKeyUBRVNTNBSXYNMR-UNKATYBDSA-N
MW356.70 g/mol
LogP4.81
Rot. Bonds5

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

2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 137412608) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID137412608
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC Name2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C(Cl)=C\C=C/C(C)CC)C1CCc2nc(Br)nn21
InChIInChI=1S/C15H19BrClN3/c1-4-10(2)6-5-7-12(17)11(3)13-8-9-14-18-15(16)19-20(13)14/h5-7,10,13H,3-4,8-9H2,1-2H3/b6-5-,12-7+
InChIKeyUBRVNTNBSXYNMR-UNKATYBDSA-N
XLogP4.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

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
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
2-tert-butyl-6-fluoro-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 156359237
7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 167297193
(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297271
7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297364
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
CID 142515029
1-(4-Chloro-5,6-dimethylcyclohexa-2,4-dien-1-yl)-5-hexan-3-yl-3-methyl-1,2,4-triazole
CID 123762136
1-[(5S)-5-[(3E,5Z)-3-chlorohepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
CID 137412428
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
(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 137412608) is 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(/C(Cl)=C\C=C/C(C)CC)C1CCc2nc(Br)nn21.
What is the InChIKey of 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is UBRVNTNBSXYNMR-UNKATYBDSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-4-10(2)6-5-7-12(17)11(3)13-8-9-14-18-15(16)19-20(13)14/h5-7,10,13H,3-4,8-9H2,1-2H3/b6-5-,12-7+.
What are the key properties of 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 356.70 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3E,5Z)-3-chloro-7-methylnona-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 137412608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).