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

C29H32N4O2 — CID 141473899

IUPAC3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H32N4O2/c1-21(2)27-31-28(23-15-17-26(35-3)18-16-23)33(32-27)25-14-9-13-24(20-25)29(34)30-19-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-18,20-21H,7-8,12,19H2,1-3H3,(H,30,34)
InChIKeyLUBGALDJGVMGTC-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.82
Rot. Bonds10

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

3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 141473899) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID141473899
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H32N4O2/c1-21(2)27-31-28(23-15-17-26(35-3)18-16-23)33(32-27)25-14-9-13-24(20-25)29(34)30-19-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-18,20-21H,7-8,12,19H2,1-3H3,(H,30,34)
InChIKeyLUBGALDJGVMGTC-UHFFFAOYSA-N
XLogP5.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 141473899) is 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is COc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is LUBGALDJGVMGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-21(2)27-31-28(23-15-17-26(35-3)18-16-23)33(32-27)25-14-9-13-24(20-25)29(34)30-19-8-7-12-22-10-5-4-6-11-22/h4-6,9-11,13-18,20-21H,7-8,12,19H2,1-3H3,(H,30,34).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 141473899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).