2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione

C12H8Br2N4O2 — CID 56604338

IUPAC2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nc(Br)nc1Br
InChIInChI=1S/C12H8Br2N4O2/c13-11-15-12(14)18(16-11)6-5-17-9(19)7-3-1-2-4-8(7)10(17)20/h1-4H,5-6H2
InChIKeyQVPMIERVPMCKAQ-UHFFFAOYSA-N
MW400.03 g/mol
LogP2.10
Rot. Bonds3

About 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione

2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 56604338) has the molecular formula C12H8Br2N4O2 and a molecular weight of 400.03 g/mol. Its IUPAC name is 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
PubChem CID56604338
Molecular FormulaC12H8Br2N4O2
Molecular Weight400.03 g/mol
Exact Mass397.90
IUPAC Name2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nc(Br)nc1Br
InChIInChI=1S/C12H8Br2N4O2/c13-11-15-12(14)18(16-11)6-5-17-9(19)7-3-1-2-4-8(7)10(17)20/h1-4H,5-6H2
InChIKeyQVPMIERVPMCKAQ-UHFFFAOYSA-N
XLogP2.10
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.03
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione
CID 56604598
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
CID 27039673
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 134064809
2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
CID 10802980
2-[2-(6-bromo-4-oxoquinazolin-3-yl)ethyl]isoindole-1,3-dione
CID 7886495
CID 57427465
CID 57427465
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione (CID 56604338) is 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1nc(Br)nc1Br.
What is the InChIKey of 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is QVPMIERVPMCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4O2/c13-11-15-12(14)18(16-11)6-5-17-9(19)7-3-1-2-4-8(7)10(17)20/h1-4H,5-6H2.
What are the key properties of 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 400.03 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 56604338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).