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

C13H12N4O2 — CID 1237189

IUPAC2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2/c1-8-14-11(16-15-8)6-7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeyWLTXHOWNSDGBKX-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.95
Rot. Bonds3

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

2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 1237189) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID1237189
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2/c1-8-14-11(16-15-8)6-7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-5H,6-7H2,1H3,(H,14,15,16)
InChIKeyWLTXHOWNSDGBKX-UHFFFAOYSA-N
XLogP0.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1289593
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
3-(1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)propanamide
CID 2324609
2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 221080
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-{6-[5-amino-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-6-oxohexyl}-1H-isoindole-1,3(2H)-dione
CID 4043490
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 6623447
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4826694
2-[2-oxo-2-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-isoindol-1-one
CID 53617692
2-(3-Methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (CID 1237189) is 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is Cc1nc(CCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is WLTXHOWNSDGBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-14-11(16-15-8)6-7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-5H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1237189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).