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

C17H11FN4O2 — CID 16654896

IUPAC2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H11FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-8H,9H2,(H,19,20,21)
InChIKeyTZHAVBVISBOJPI-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.34
Rot. Bonds3

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

2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (PubChem CID 16654896) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
PubChem CID16654896
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H11FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-8H,9H2,(H,19,20,21)
InChIKeyTZHAVBVISBOJPI-UHFFFAOYSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione (CID 16654896) is 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
The InChIKey is TZHAVBVISBOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c18-11-7-5-10(6-8-11)9-14-19-17(21-20-14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-8H,9H2,(H,19,20,21).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione?
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione has a molecular weight of 322.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 16654896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).