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

C27H28N4O2 — CID 141473885

IUPAC3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)
InChIKeyVRGNBSSEYVVJPJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.00
Rot. Bonds9

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

3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 141473885) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID141473885
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCOc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)
InChIKeyVRGNBSSEYVVJPJ-UHFFFAOYSA-N
XLogP5.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.00
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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Related Compounds

3-[5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155551978
3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155544375
3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
CID 154641315
3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141473849
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
3-[2-(2,4-dimethoxyphenyl)-5-ethyl-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473878
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
N-[2-(4-methoxyphenyl)ethyl]-3-pyrazol-1-ylbenzamide
CID 110698153
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(2-methylpropyl)pyrazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 46086567
3-[(4-methoxyphenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 18108709

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 141473885) is 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is VRGNBSSEYVVJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 440.55 g/mol, XLogP of 5.00, 9 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-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 141473885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).