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

C18H18N4O2 — CID 2975955

IUPAC2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H18N4O2/c23-16-13-8-4-5-9-14(13)17(24)22(16)18-19-15(20-21-18)11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,19,20,21)
InChIKeyKKFGTIIKNIMHRD-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.05
Rot. Bonds4

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

2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2975955) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2975955
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H18N4O2/c23-16-13-8-4-5-9-14(13)17(24)22(16)18-19-15(20-21-18)11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,19,20,21)
InChIKeyKKFGTIIKNIMHRD-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.05
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'}

Analyze 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2975955) is 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1n[nH]c(CCc2ccccc2)n1.
What is the InChIKey of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KKFGTIIKNIMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-16-13-8-4-5-9-14(13)17(24)22(16)18-19-15(20-21-18)11-10-12-6-2-1-3-7-12/h1-7,13-14H,8-11H2,(H,19,20,21).
What are the key properties of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 322.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2975955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).