2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H16N4O2 — CID 2975791

IUPAC2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c22-15-12-8-4-5-9-13(12)16(23)21(15)17-18-14(19-20-17)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,18,19,20)
InChIKeyZXYJBKOCIMSSPX-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.85
Rot. Bonds3

About 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2975791) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2975791
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c22-15-12-8-4-5-9-13(12)16(23)21(15)17-18-14(19-20-17)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,18,19,20)
InChIKeyZXYJBKOCIMSSPX-UHFFFAOYSA-N
XLogP1.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2975791) is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZXYJBKOCIMSSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-15-12-8-4-5-9-13(12)16(23)21(15)17-18-14(19-20-17)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,18,19,20).
What are the key properties of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2975791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).