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

C15H16N4O2 — CID 10802980

IUPAC2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCCn1nc(CCN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C15H16N4O2/c1-3-19-10(2)16-13(17-19)8-9-18-14(20)11-6-4-5-7-12(11)15(18)21/h4-7H,3,8-9H2,1-2H3
InChIKeyVPMLREWGQVZVLH-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.45
Rot. Bonds4

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

2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 10802980) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID10802980
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCCn1nc(CCN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C15H16N4O2/c1-3-19-10(2)16-13(17-19)8-9-18-14(20)11-6-4-5-7-12(11)15(18)21/h4-7H,3,8-9H2,1-2H3
InChIKeyVPMLREWGQVZVLH-UHFFFAOYSA-N
XLogP1.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.45
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-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoindole-1,3-dione
CID 15670031
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
CID 53469378
2-[2-(5-methyl-1H-imidazol-4-yl)ethyl]isoindole-1,3-dione
CID 19775949
2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 82593518
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
2-[2-(3,5-dibromo-1,2,4-triazol-1-yl)ethyl]isoindole-1,3-dione
CID 56604338
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-(2-triethoxysilylethyl)isoindole-1,3-dione
CID 19362095
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (CID 10802980) is 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is CCn1nc(CCN2C(=O)c3ccccc3C2=O)nc1C.
What is the InChIKey of 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is VPMLREWGQVZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-19-10(2)16-13(17-19)8-9-18-14(20)11-6-4-5-7-12(11)15(18)21/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 284.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10802980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).