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

C20H23N3O — CID 112719043

IUPAC1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
SMILESCOc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-15(20-10-9-19(24-3)12-16(20)2)11-18-14-23(22-21-18)13-17-7-5-4-6-8-17/h4-10,12,14-15H,11,13H2,1-3H3
InChIKeyWNTBBKYEGVURJT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.99
Rot. Bonds6

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

1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole (PubChem CID 112719043) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
PubChem CID112719043
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
SMILESCOc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-15(20-10-9-19(24-3)12-16(20)2)11-18-14-23(22-21-18)13-17-7-5-4-6-8-17/h4-10,12,14-15H,11,13H2,1-3H3
InChIKeyWNTBBKYEGVURJT-UHFFFAOYSA-N
XLogP3.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[2-(2-methyl-4-phenoxyphenyl)propyl]triazole
CID 112719120
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418
1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
CID 112717972
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
CID 69346797
1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
1,4-dibenzyltriazole
CID 56663361
4-[2-(4-methoxy-2-methylphenyl)propyl]-2H-triazole
CID 112719037
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
10-[(1-benzyltriazol-4-yl)methyl]-2-methoxyacridin-9-one
CID 118732412

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole (CID 112719043) is 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole is COc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)c(C)c1.
What is the InChIKey of 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole?
The InChIKey is WNTBBKYEGVURJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(20-10-9-19(24-3)12-16(20)2)11-18-14-23(22-21-18)13-17-7-5-4-6-8-17/h4-10,12,14-15H,11,13H2,1-3H3.
What are the key properties of 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole?
1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole has a molecular weight of 321.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole is sourced from PubChem (CID 112719043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).