2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione

C22H22N4O2 — CID 24789334

IUPAC2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione
SMILESCCCCCc1ccc(-c2cn(CN3C(=O)c4ccccc4C3=O)nn2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-3-4-7-16-10-12-17(13-11-16)20-14-25(24-23-20)15-26-21(27)18-8-5-6-9-19(18)22(26)28/h5-6,8-14H,2-4,7,15H2,1H3
InChIKeyHPBSNSIPLAMQJU-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.93
Rot. Bonds7

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

2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione (PubChem CID 24789334) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione
PubChem CID24789334
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione
SMILESCCCCCc1ccc(-c2cn(CN3C(=O)c4ccccc4C3=O)nn2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-3-4-7-16-10-12-17(13-11-16)20-14-25(24-23-20)15-26-21(27)18-8-5-6-9-19(18)22(26)28/h5-6,8-14H,2-4,7,15H2,1H3
InChIKeyHPBSNSIPLAMQJU-UHFFFAOYSA-N
XLogP3.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione (CID 24789334) is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione is CCCCCc1ccc(-c2cn(CN3C(=O)c4ccccc4C3=O)nn2)cc1.
What is the InChIKey of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is HPBSNSIPLAMQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-3-4-7-16-10-12-17(13-11-16)20-14-25(24-23-20)15-26-21(27)18-8-5-6-9-19(18)22(26)28/h5-6,8-14H,2-4,7,15H2,1H3.
What are the key properties of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione?
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 374.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 24789334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).