4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole

C15H21N3O — CID 112717954

IUPAC4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1cc(C)c(OC)cc1C
InChIInChI=1S/C15H21N3O/c1-5-12(8-13-9-16-18-17-13)14-6-11(3)15(19-4)7-10(14)2/h6-7,9,12H,5,8H2,1-4H3,(H,16,17,18)
InChIKeyXRGVYJCRIVKQGV-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.17
Rot. Bonds5

About 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole

4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole (PubChem CID 112717954) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole
PubChem CID112717954
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1cc(C)c(OC)cc1C
InChIInChI=1S/C15H21N3O/c1-5-12(8-13-9-16-18-17-13)14-6-11(3)15(19-4)7-10(14)2/h6-7,9,12H,5,8H2,1-4H3,(H,16,17,18)
InChIKeyXRGVYJCRIVKQGV-UHFFFAOYSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-methoxyphenyl)butyl]-2H-triazole
CID 112718175
1-ethyl-4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]triazole
CID 112717955
2-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077546
2-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 82077691
4-[2-(2-chloro-4,5-diethoxyphenyl)butyl]-2H-triazole
CID 112719703
4-[2-(3,5-dichloro-2-ethoxyphenyl)butyl]-2H-triazole
CID 112719475
4-[2-(4-ethoxy-3-methoxyphenyl)propyl]-2H-triazole
CID 112719219
4-[2-(4-methoxy-2-methylphenyl)propyl]-2H-triazole
CID 112719037
6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
2-(aminomethyl)-4-(4-methoxy-2,5-dimethylphenyl)hexan-1-ol
CID 83927780
2-(2-methoxy-4,5-dimethylphenyl)butan-1-ol
CID 82077689
1-(2,5-dimethoxy-4-methylphenyl)-N-methylbutan-2-amine
CID 112513297

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole?
The IUPAC name of 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole (CID 112717954) is 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole is CCC(Cc1cn[nH]n1)c1cc(C)c(OC)cc1C.
What is the InChIKey of 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole?
The InChIKey is XRGVYJCRIVKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-5-12(8-13-9-16-18-17-13)14-6-11(3)15(19-4)7-10(14)2/h6-7,9,12H,5,8H2,1-4H3,(H,16,17,18).
What are the key properties of 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole?
4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole has a molecular weight of 259.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]-2H-triazole is sourced from PubChem (CID 112717954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).