2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione

C18H14N4O2 — CID 139645852

IUPAC2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccccc1Cn1cncn1
InChIInChI=1S/C18H14N4O2/c23-17-15-7-3-4-8-16(15)18(24)22(17)10-14-6-2-1-5-13(14)9-21-12-19-11-20-21/h1-8,11-12H,9-10H2
InChIKeyJMIWXUSQXYONMW-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.12
Rot. Bonds4

About 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione

2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 139645852) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID139645852
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccccc1Cn1cncn1
InChIInChI=1S/C18H14N4O2/c23-17-15-7-3-4-8-16(15)18(24)22(17)10-14-6-2-1-5-13(14)9-21-12-19-11-20-21/h1-8,11-12H,9-10H2
InChIKeyJMIWXUSQXYONMW-UHFFFAOYSA-N
XLogP2.12
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.12
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 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione (CID 139645852) is 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccccc1Cn1cncn1.
What is the InChIKey of 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is JMIWXUSQXYONMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c23-17-15-7-3-4-8-16(15)18(24)22(17)10-14-6-2-1-5-13(14)9-21-12-19-11-20-21/h1-8,11-12H,9-10H2.
What are the key properties of 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 318.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139645852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).