4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole

C14H27N3O — CID 59571871

IUPAC4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
SMILESCC(C)(C)CCc1cn(CCOC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O/c1-13(2,3)8-7-12-11-17(16-15-12)9-10-18-14(4,5)6/h11H,7-10H2,1-6H3
InChIKeyIWALVZBZTHWBON-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.07
Rot. Bonds5

About 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole

4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole (PubChem CID 59571871) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
PubChem CID59571871
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole
SMILESCC(C)(C)CCc1cn(CCOC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O/c1-13(2,3)8-7-12-11-17(16-15-12)9-10-18-14(4,5)6/h11H,7-10H2,1-6H3
InChIKeyIWALVZBZTHWBON-UHFFFAOYSA-N
XLogP3.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The IUPAC name of 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole (CID 59571871) is 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole is CC(C)(C)CCc1cn(CCOC(C)(C)C)nn1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
The InChIKey is IWALVZBZTHWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-13(2,3)8-7-12-11-17(16-15-12)9-10-18-14(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole?
4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole has a molecular weight of 253.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazole is sourced from PubChem (CID 59571871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).