4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole

C20H39N3O2 — CID 123975192

IUPAC4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole
SMILESCC(Cc1cn(C(C)(C)COC(C)(C)C)nn1)C(C)OCC(C)(C)C
InChIInChI=1S/C20H39N3O2/c1-15(16(2)24-13-18(3,4)5)11-17-12-23(22-21-17)20(9,10)14-25-19(6,7)8/h12,15-16H,11,13-14H2,1-10H3
InChIKeyIUAHPEHZJHBMLO-UHFFFAOYSA-N
MW353.55 g/mol
LogP4.46
Rot. Bonds8

About 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole

4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole (PubChem CID 123975192) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole
PubChem CID123975192
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole
SMILESCC(Cc1cn(C(C)(C)COC(C)(C)C)nn1)C(C)OCC(C)(C)C
InChIInChI=1S/C20H39N3O2/c1-15(16(2)24-13-18(3,4)5)11-17-12-23(22-21-17)20(9,10)14-25-19(6,7)8/h12,15-16H,11,13-14H2,1-10H3
InChIKeyIUAHPEHZJHBMLO-UHFFFAOYSA-N
XLogP4.46
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole?
The IUPAC name of 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole (CID 123975192) is 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole.
What is the SMILES notation for 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole?
The canonical SMILES for 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole is CC(Cc1cn(C(C)(C)COC(C)(C)C)nn1)C(C)OCC(C)(C)C.
What is the InChIKey of 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole?
The InChIKey is IUAHPEHZJHBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-15(16(2)24-13-18(3,4)5)11-17-12-23(22-21-17)20(9,10)14-25-19(6,7)8/h12,15-16H,11,13-14H2,1-10H3.
What are the key properties of 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole?
4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole has a molecular weight of 353.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropoxy)-2-methylbutyl]-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]triazole is sourced from PubChem (CID 123975192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).