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

C26H26N4O3 — CID 155564250

IUPAC3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCOCc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-28-25(21-11-13-24(32-2)14-12-21)30(29-19)23-10-6-9-22(17-23)26(31)27-15-16-33-18-20-7-4-3-5-8-20/h3-14,17H,15-16,18H2,1-2H3,(H,27,31)
InChIKeyREVQWPLTBAHZPE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.20
Rot. Bonds9

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

3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide (PubChem CID 155564250) 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-(2-phenylmethoxyethyl)benzamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide
PubChem CID155564250
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCOCc3ccccc3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-28-25(21-11-13-24(32-2)14-12-21)30(29-19)23-10-6-9-22(17-23)26(31)27-15-16-33-18-20-7-4-3-5-8-20/h3-14,17H,15-16,18H2,1-2H3,(H,27,31)
InChIKeyREVQWPLTBAHZPE-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide (CID 155564250) is 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide is COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCOCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide?
The InChIKey is REVQWPLTBAHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-19-28-25(21-11-13-24(32-2)14-12-21)30(29-19)23-10-6-9-22(17-23)26(31)27-15-16-33-18-20-7-4-3-5-8-20/h3-14,17H,15-16,18H2,1-2H3,(H,27,31).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide?
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(2-phenylmethoxyethyl)benzamide has a molecular weight of 442.52 g/mol, XLogP of 4.20, 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-(2-phenylmethoxyethyl)benzamide is sourced from PubChem (CID 155564250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).