2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole

C29H28N4O — CID 134141566

IUPAC2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESCCCCCc1ccc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)cc1
InChIInChI=1S/C29H28N4O/c1-2-3-6-11-22-16-18-23(19-17-22)26-20-33(32-31-26)21-27-30-28(24-12-7-4-8-13-24)29(34-27)25-14-9-5-10-15-25/h4-5,7-10,12-20H,2-3,6,11,21H2,1H3
InChIKeyNBSJGOQBHOQOGX-UHFFFAOYSA-N
MW448.57 g/mol
LogP7.05
Rot. Bonds9

About 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole

2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 134141566) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
PubChem CID134141566
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
SMILESCCCCCc1ccc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)cc1
InChIInChI=1S/C29H28N4O/c1-2-3-6-11-22-16-18-23(19-17-22)26-20-33(32-31-26)21-27-30-28(24-12-7-4-8-13-24)29(34-27)25-14-9-5-10-15-25/h4-5,7-10,12-20H,2-3,6,11,21H2,1H3
InChIKeyNBSJGOQBHOQOGX-UHFFFAOYSA-N
XLogP7.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole 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-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole (CID 134141566) is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole is CCCCCc1ccc(-c2cn(Cc3nc(-c4ccccc4)c(-c4ccccc4)o3)nn2)cc1.
What is the InChIKey of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is NBSJGOQBHOQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-2-3-6-11-22-16-18-23(19-17-22)26-20-33(32-31-26)21-27-30-28(24-12-7-4-8-13-24)29(34-27)25-14-9-5-10-15-25/h4-5,7-10,12-20H,2-3,6,11,21H2,1H3.
What are the key properties of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 448.57 g/mol, XLogP of 7.05, 9 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]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 134141566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).