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

C13H10Br2N4O2 — CID 56604598

IUPAC2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1nc(Br)nc1Br
InChIInChI=1S/C13H10Br2N4O2/c14-12-16-13(15)19(17-12)7-3-6-18-10(20)8-4-1-2-5-9(8)11(18)21/h1-2,4-5H,3,6-7H2
InChIKeyNFRDBWROKIYVLN-UHFFFAOYSA-N
MW414.06 g/mol
LogP2.49
Rot. Bonds4

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

2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 56604598) has the molecular formula C13H10Br2N4O2 and a molecular weight of 414.06 g/mol. Its IUPAC name is 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID56604598
Molecular FormulaC13H10Br2N4O2
Molecular Weight414.06 g/mol
Exact Mass411.92
IUPAC Name2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1nc(Br)nc1Br
InChIInChI=1S/C13H10Br2N4O2/c14-12-16-13(15)19(17-12)7-3-6-18-10(20)8-4-1-2-5-9(8)11(18)21/h1-2,4-5H,3,6-7H2
InChIKeyNFRDBWROKIYVLN-UHFFFAOYSA-N
XLogP2.49
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.06
LogP ≤ 52.49
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-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
CID 56604338
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(3-indazol-1-ylpropyl)isoindole-1,3-dione
CID 19914595
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
CID 88976080
CID 88976080
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione (CID 56604598) is 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1nc(Br)nc1Br.
What is the InChIKey of 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is NFRDBWROKIYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N4O2/c14-12-16-13(15)19(17-12)7-3-6-18-10(20)8-4-1-2-5-9(8)11(18)21/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione?
2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 414.06 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dibromo-1,2,4-triazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 56604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).