1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole

C20H23N3O — CID 52878166

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCCOc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23N3O/c1-15-10-11-19(14-16(15)2)24-13-7-12-23-20(21-17(3)22-23)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyBKNGLKBNWCRXIS-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.34
Rot. Bonds6

About 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole

1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole (PubChem CID 52878166) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole
PubChem CID52878166
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)n(CCCOc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23N3O/c1-15-10-11-19(14-16(15)2)24-13-7-12-23-20(21-17(3)22-23)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyBKNGLKBNWCRXIS-UHFFFAOYSA-N
XLogP4.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole 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 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole (CID 52878166) is 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)n(CCCOc2ccc(C)c(C)c2)n1.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is BKNGLKBNWCRXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-10-11-19(14-16(15)2)24-13-7-12-23-20(21-17(3)22-23)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole?
1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 321.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 52878166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).