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

C12H8Cl2N4O2 — CID 661216

IUPAC2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nc(Cl)nc1Cl
InChIInChI=1S/C12H8Cl2N4O2/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
InChIKeyPXTRYOFUBFAZBH-UHFFFAOYSA-N
MW311.13 g/mol
LogP1.88
Rot. Bonds3

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

2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 661216) has the molecular formula C12H8Cl2N4O2 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
PubChem CID661216
Molecular FormulaC12H8Cl2N4O2
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1nc(Cl)nc1Cl
InChIInChI=1S/C12H8Cl2N4O2/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
InChIKeyPXTRYOFUBFAZBH-UHFFFAOYSA-N
XLogP1.88
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione (CID 661216) is 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1nc(Cl)nc1Cl.
What is the InChIKey of 2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is PXTRYOFUBFAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O2/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-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(3,5-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 311.13 g/mol, XLogP of 1.88, 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-dichloro-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 661216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).