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

C13H12N4O2 — CID 30773048

IUPAC2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cnnc1
InChIInChI=1S/C13H12N4O2/c18-12-10-4-1-2-5-11(10)13(19)17(12)7-3-6-16-8-14-15-9-16/h1-2,4-5,8-9H,3,6-7H2
InChIKeyXKXIIDFKNGPKQV-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.96
Rot. Bonds4

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

2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione (PubChem CID 30773048) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione
PubChem CID30773048
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cnnc1
InChIInChI=1S/C13H12N4O2/c18-12-10-4-1-2-5-11(10)13(19)17(12)7-3-6-16-8-14-15-9-16/h1-2,4-5,8-9H,3,6-7H2
InChIKeyXKXIIDFKNGPKQV-UHFFFAOYSA-N
XLogP0.96
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.96
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-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-3-yl)butanamide
CID 659998
2-[2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 661216
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-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione
CID 13588858
2-(2-(1H-1,2,4-triazol-1-yl)ethyl)isoindoline-1,3-dione
CID 44379831
2-[2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-ethyl]-isoindole-1,3-dione
CID 784116
2-[4-(3-amino-4H-1,2,4-triazol-4-yl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 974848
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4H-[1,2,4]triazol-3-yl)-propionamide
CID 2789423
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(1,2,4-triazol-4-yl)pentanamide
CID 2998629
2-[3-(1H-1,2,4-Triazol-1-yl)propyl]-1H-isoindole-1,3(2H)-dione
CID 13618126
2-[5-(1,2,4-Triazol-1-yl)pentyl]isoindole-1,3-dione;hydrochloride
CID 45262991

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione (CID 30773048) is 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cnnc1.
What is the InChIKey of 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione?
The InChIKey is XKXIIDFKNGPKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-12-10-4-1-2-5-11(10)13(19)17(12)7-3-6-16-8-14-15-9-16/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione?
2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-4-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 30773048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).