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

C28H30N4O2 — CID 141473863

IUPAC3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H30N4O2/c1-3-26-30-27(32(31-26)24-15-17-25(34-2)18-16-24)22-13-9-14-23(20-22)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33)
InChIKeyZNYMVDRIZRUGKN-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.26
Rot. Bonds10

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

3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 141473863) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
PubChem CID141473863
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H30N4O2/c1-3-26-30-27(32(31-26)24-15-17-25(34-2)18-16-24)22-13-9-14-23(20-22)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33)
InChIKeyZNYMVDRIZRUGKN-UHFFFAOYSA-N
XLogP5.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)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-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide (CID 141473863) is 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide is CCc1nc(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is ZNYMVDRIZRUGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-26-30-27(32(31-26)24-15-17-25(34-2)18-16-24)22-13-9-14-23(20-22)28(33)29-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,3,7-8,12,19H2,1-2H3,(H,29,33).
What are the key properties of 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide?
3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 141473863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).