2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

C13H11N5O3 — CID 2789423

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N5O3/c1-7(10(19)16-13-14-6-15-17-13)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-7H,1H3,(H2,14,15,16,17,19)
InChIKeyBEDHHDKGDKBAGP-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.43
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 2789423) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID2789423
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N5O3/c1-7(10(19)16-13-14-6-15-17-13)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-7H,1H3,(H2,14,15,16,17,19)
InChIKeyBEDHHDKGDKBAGP-UHFFFAOYSA-N
XLogP0.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
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-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 2789423) is 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is BEDHHDKGDKBAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-7(10(19)16-13-14-6-15-17-13)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-7H,1H3,(H2,14,15,16,17,19).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 285.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 2789423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).