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

C18H14N4O2 — CID 1250695

IUPAC2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H14N4O2/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/h1-9H,10-11H2,(H,19,20,21)
InChIKeyKGCJPONGFRYTLL-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.39
Rot. Bonds4

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

2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (PubChem CID 1250695) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
PubChem CID1250695
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C18H14N4O2/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/h1-9H,10-11H2,(H,19,20,21)
InChIKeyKGCJPONGFRYTLL-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-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

Related Compounds

2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2946732
2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
2-(3-benzyl-1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975791
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975955
2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 221080
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-{6-[5-amino-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-6-oxohexyl}-1H-isoindole-1,3(2H)-dione
CID 4043490
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
CID 2974351
CID 2974351
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4826694
2-(3-Ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573980

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (CID 1250695) is 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1.
What is the InChIKey of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The InChIKey is KGCJPONGFRYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/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/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione has a molecular weight of 318.34 g/mol, XLogP of 2.39, 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]isoindole-1,3-dione is sourced from PubChem (CID 1250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).