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

C15H13N5O2 — CID 2972327

IUPAC2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C15H13N5O2/c21-13-10-5-1-2-6-11(10)14(22)20(13)15-17-12(18-19-15)9-4-3-7-16-8-9/h1-4,7-8,10-11H,5-6H2,(H,17,18,19)
InChIKeyPHGYRRPEQUQTCV-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.32
Rot. Bonds2

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

2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2972327) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2972327
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C15H13N5O2/c21-13-10-5-1-2-6-11(10)14(22)20(13)15-17-12(18-19-15)9-4-3-7-16-8-9/h1-4,7-8,10-11H,5-6H2,(H,17,18,19)
InChIKeyPHGYRRPEQUQTCV-UHFFFAOYSA-N
XLogP1.32
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2972327) is 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PHGYRRPEQUQTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c21-13-10-5-1-2-6-11(10)14(22)20(13)15-17-12(18-19-15)9-4-3-7-16-8-9/h1-4,7-8,10-11H,5-6H2,(H,17,18,19).
What are the key properties of 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 295.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2972327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).