1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole

C14H27N3O — CID 171587035

IUPAC1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
SMILESCC(C)(C)CCOCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O/c1-13(2,3)7-8-18-11-17-10-12(15-16-17)9-14(4,5)6/h10H,7-9,11H2,1-6H3
InChIKeyWAORMWZUMMVHJB-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.28
Rot. Bonds5

About 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole

1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole (PubChem CID 171587035) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
PubChem CID171587035
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
SMILESCC(C)(C)CCOCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O/c1-13(2,3)7-8-18-11-17-10-12(15-16-17)9-14(4,5)6/h10H,7-9,11H2,1-6H3
InChIKeyWAORMWZUMMVHJB-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(7,7-dimethyloctyl)-4-(2,2-dimethylpropyl)triazole
CID 138467323
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
CID 164700684
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724
1-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
CID 170094680
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-tert-butyl-1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole
CID 166022996
2-[2-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]triazol-1-yl]ethoxy]ethyl 2-methylpropanoate
CID 129076722
1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
CID 176586840
2-[[4-[(4-bromo-3-methylpyrazol-1-yl)methyl]triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 166474525

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole?
The IUPAC name of 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole (CID 171587035) is 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole.
What is the SMILES notation for 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole?
The canonical SMILES for 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole is CC(C)(C)CCOCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole?
The InChIKey is WAORMWZUMMVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-13(2,3)7-8-18-11-17-10-12(15-16-17)9-14(4,5)6/h10H,7-9,11H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole?
1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole has a molecular weight of 253.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole is sourced from PubChem (CID 171587035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).