1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole

C20H23N3 — CID 112717972

IUPAC1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
SMILESCc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)cc1C
InChIInChI=1S/C20H23N3/c1-15-9-10-19(11-16(15)2)17(3)12-20-14-23(22-21-20)13-18-7-5-4-6-8-18/h4-11,14,17H,12-13H2,1-3H3
InChIKeyAVGGRAGELZJOAT-UHFFFAOYSA-N
MW305.43 g/mol
LogP4.29
Rot. Bonds5

About 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole

1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole (PubChem CID 112717972) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
PubChem CID112717972
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
SMILESCc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)cc1C
InChIInChI=1S/C20H23N3/c1-15-9-10-19(11-16(15)2)17(3)12-20-14-23(22-21-20)13-18-7-5-4-6-8-18/h4-11,14,17H,12-13H2,1-3H3
InChIKeyAVGGRAGELZJOAT-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[2-(3,4-difluorophenyl)propyl]triazole
CID 112719017
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
CID 112719043
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
1-(furan-3-ylmethyl)-4-[(2S)-2-phenylpropyl]triazole
CID 95227892
1,4-dibenzyltriazole
CID 56663361
2-[1-(1-benzyltriazol-4-yl)propan-2-yl]-6-methoxyphenol
CID 112718418
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
1-benzyl-4-[1-(4-fluoro-3-methylphenyl)propan-2-yl]triazole
CID 112718488
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
CID 69346797

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole?
The IUPAC name of 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole (CID 112717972) is 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole.
What is the SMILES notation for 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole?
The canonical SMILES for 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole is Cc1ccc(C(C)Cc2cn(Cc3ccccc3)nn2)cc1C.
What is the InChIKey of 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole?
The InChIKey is AVGGRAGELZJOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-15-9-10-19(11-16(15)2)17(3)12-20-14-23(22-21-20)13-18-7-5-4-6-8-18/h4-11,14,17H,12-13H2,1-3H3.
What are the key properties of 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole?
1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole has a molecular weight of 305.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole is sourced from PubChem (CID 112717972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).