1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole

C21H25N3O — CID 69346797

IUPAC1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
SMILESCOc1ccc(CCCCc2cn(Cc3ccccc3)nn2)c(C)c1
InChIInChI=1S/C21H25N3O/c1-17-14-21(25-2)13-12-19(17)10-6-7-11-20-16-24(23-22-20)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,16H,6-7,10-11,15H2,1-2H3
InChIKeyWAFGVWAEZZRYPJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.21
Rot. Bonds8

About 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole

1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole (PubChem CID 69346797) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
PubChem CID69346797
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
SMILESCOc1ccc(CCCCc2cn(Cc3ccccc3)nn2)c(C)c1
InChIInChI=1S/C21H25N3O/c1-17-14-21(25-2)13-12-19(17)10-6-7-11-20-16-24(23-22-20)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,16H,6-7,10-11,15H2,1-2H3
InChIKeyWAFGVWAEZZRYPJ-UHFFFAOYSA-N
XLogP4.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[2-(4-methoxy-2-methylphenyl)ethyl]triazole
CID 112719041
1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
CID 112719043
1-benzyl-4-pentyltriazole
CID 71590860
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
10-[(1-benzyltriazol-4-yl)methyl]-2-methoxyacridin-9-one
CID 118732412
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
1,4-dibenzyltriazole
CID 56663361

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole?
The IUPAC name of 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole (CID 69346797) is 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole.
What is the SMILES notation for 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole?
The canonical SMILES for 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole is COc1ccc(CCCCc2cn(Cc3ccccc3)nn2)c(C)c1.
What is the InChIKey of 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole?
The InChIKey is WAFGVWAEZZRYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-17-14-21(25-2)13-12-19(17)10-6-7-11-20-16-24(23-22-20)15-18-8-4-3-5-9-18/h3-5,8-9,12-14,16H,6-7,10-11,15H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole?
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole has a molecular weight of 335.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole is sourced from PubChem (CID 69346797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).