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

C29H30N4O2 — CID 155513051

IUPAC3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C3CC3)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H30N4O2/c1-35-26-17-15-23(16-18-26)28-31-27(22-13-14-22)32-33(28)25-12-7-11-24(20-25)29(34)30-19-6-5-10-21-8-3-2-4-9-21/h2-4,7-9,11-12,15-18,20,22H,5-6,10,13-14,19H2,1H3,(H,30,34)
InChIKeyBZAXZUZBPBIEMJ-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.57
Rot. Bonds10

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

3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 155513051) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID155513051
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C3CC3)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H30N4O2/c1-35-26-17-15-23(16-18-26)28-31-27(22-13-14-22)32-33(28)25-12-7-11-24(20-25)29(34)30-19-6-5-10-21-8-3-2-4-9-21/h2-4,7-9,11-12,15-18,20,22H,5-6,10,13-14,19H2,1H3,(H,30,34)
InChIKeyBZAXZUZBPBIEMJ-UHFFFAOYSA-N
XLogP5.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.57
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-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 155513051) is 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is COc1ccc(-c2nc(C3CC3)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is BZAXZUZBPBIEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-35-26-17-15-23(16-18-26)28-31-27(22-13-14-22)32-33(28)25-12-7-11-24(20-25)29(34)30-19-6-5-10-21-8-3-2-4-9-21/h2-4,7-9,11-12,15-18,20,22H,5-6,10,13-14,19H2,1H3,(H,30,34).
What are the key properties of 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 466.59 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 155513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).