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

C11H12N4O2 — CID 54880577

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c16-10-7-3-1-2-4-8(7)11(17)15(10)5-9-12-6-13-14-9/h1-2,6-8H,3-5H2,(H,12,13,14)
InChIKeyKOMJJNGOOXJVLJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.26
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 54880577) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID54880577
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C11H12N4O2/c16-10-7-3-1-2-4-8(7)11(17)15(10)5-9-12-6-13-14-9/h1-2,6-8H,3-5H2,(H,12,13,14)
InChIKeyKOMJJNGOOXJVLJ-UHFFFAOYSA-N
XLogP0.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.26
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-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 54880577) is 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KOMJJNGOOXJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-10-7-3-1-2-4-8(7)11(17)15(10)5-9-12-6-13-14-9/h1-2,6-8H,3-5H2,(H,12,13,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 232.24 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 54880577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).