3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide

C26H26N4O3 — CID 155558724

IUPAC3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-28-25(20-12-14-23(32-2)15-13-20)30(29-19)22-9-6-8-21(18-22)26(31)27-16-7-17-33-24-10-4-3-5-11-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,27,31)
InChIKeyGGGNYQMCAFRRIM-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.45
Rot. Bonds9

About 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide

3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide (PubChem CID 155558724) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide
PubChem CID155558724
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-28-25(20-12-14-23(32-2)15-13-20)30(29-19)22-9-6-8-21(18-22)26(31)27-16-7-17-33-24-10-4-3-5-11-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,27,31)
InChIKeyGGGNYQMCAFRRIM-UHFFFAOYSA-N
XLogP4.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide 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 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide (CID 155558724) is 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide is COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCOc3ccccc3)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide?
The InChIKey is GGGNYQMCAFRRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-19-28-25(20-12-14-23(32-2)15-13-20)30(29-19)22-9-6-8-21(18-22)26(31)27-16-7-17-33-24-10-4-3-5-11-24/h3-6,8-15,18H,7,16-17H2,1-2H3,(H,27,31).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide?
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide has a molecular weight of 442.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-phenoxypropyl)benzamide is sourced from PubChem (CID 155558724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).