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

C15H15N5O3 — CID 659998

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15N5O3/c1-8(2)11(12(21)18-15-16-7-17-19-15)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-8,11H,1-2H3,(H2,16,17,18,19,21)
InChIKeyXHZUPKPGIXKPCF-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.06
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 659998) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID659998
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15N5O3/c1-8(2)11(12(21)18-15-16-7-17-19-15)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-8,11H,1-2H3,(H2,16,17,18,19,21)
InChIKeyXHZUPKPGIXKPCF-UHFFFAOYSA-N
XLogP1.06
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.06
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)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 659998) is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide is CC(C)C(C(=O)Nc1ncn[nH]1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is XHZUPKPGIXKPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-8(2)11(12(21)18-15-16-7-17-19-15)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-8,11H,1-2H3,(H2,16,17,18,19,21).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 313.32 g/mol, XLogP of 1.06, 4 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)-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 659998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).