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

C27H28N4O2 — CID 141473872

IUPAC3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(O)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H28N4O2/c1-2-25-29-26(21-14-16-24(32)17-15-21)31(30-25)23-13-8-12-22(19-23)27(33)28-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,32H,2,6-7,11,18H2,1H3,(H,28,33)
InChIKeyLJJQKZIKUKEUKN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.95
Rot. Bonds9

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

3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 141473872) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID141473872
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(O)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H28N4O2/c1-2-25-29-26(21-14-16-24(32)17-15-21)31(30-25)23-13-8-12-22(19-23)27(33)28-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,32H,2,6-7,11,18H2,1H3,(H,28,33)
InChIKeyLJJQKZIKUKEUKN-UHFFFAOYSA-N
XLogP4.95
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473863
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473890
4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
CID 44576884
2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
CID 44576885
3-[5-[4-(difluoromethoxy)phenyl]-3-ethyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155543444
3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155544375
N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164612997
N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164622695
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 135862935
3-[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473855
N-[2-(4-chlorophenyl)ethyl]-3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]benzamide
CID 155512830

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 141473872) is 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is CCc1nc(-c2ccc(O)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is LJJQKZIKUKEUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-2-25-29-26(21-14-16-24(32)17-15-21)31(30-25)23-13-8-12-22(19-23)27(33)28-18-7-6-11-20-9-4-3-5-10-20/h3-5,8-10,12-17,19,32H,2,6-7,11,18H2,1H3,(H,28,33).
What are the key properties of 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 141473872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).