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

C10H9ClN4O2 — CID 2907875

IUPAC5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1n1cnnc1
InChIInChI=1S/C10H9ClN4O2/c11-6-1-2-7-8(3-6)10(17)15(9(7)16)14-4-12-13-5-14/h1,4-5,7-8H,2-3H2
InChIKeyIJSPKZMPNJJNKV-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.43
Rot. Bonds1

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

5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2907875) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2907875
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1n1cnnc1
InChIInChI=1S/C10H9ClN4O2/c11-6-1-2-7-8(3-6)10(17)15(9(7)16)14-4-12-13-5-14/h1,4-5,7-8H,2-3H2
InChIKeyIJSPKZMPNJJNKV-UHFFFAOYSA-N
XLogP0.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.43
H-Bond Donors ≤ 50
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 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2907875) is 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1n1cnnc1.
What is the InChIKey of 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IJSPKZMPNJJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-6-1-2-7-8(3-6)10(17)15(9(7)16)14-4-12-13-5-14/h1,4-5,7-8H,2-3H2.
What are the key properties of 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 252.66 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2907875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).