1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole

C15H29N3O — CID 177117041

IUPAC1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
SMILESCC(C)Cc1cn(CCCOCCC(C)(C)C)nn1
InChIInChI=1S/C15H29N3O/c1-13(2)11-14-12-18(17-16-14)8-6-9-19-10-7-15(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyNFNAOIPYJDDAOP-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.32
Rot. Bonds8

About 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole

1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole (PubChem CID 177117041) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole.

Molecular Properties

Compound Name1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
PubChem CID177117041
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
SMILESCC(C)Cc1cn(CCCOCCC(C)(C)C)nn1
InChIInChI=1S/C15H29N3O/c1-13(2)11-14-12-18(17-16-14)8-6-9-19-10-7-15(3,4)5/h12-13H,6-11H2,1-5H3
InChIKeyNFNAOIPYJDDAOP-UHFFFAOYSA-N
XLogP3.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.32
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-[2-[2-[2-[2-[2-[5-[2-(3,3-dimethylbutoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(3,3-dimethylbutyl)triazole
CID 170094680
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
CID 170092527
4-(2-methylpropyl)-1-[2-[[4-[2-[4-(2-methylpropyl)triazol-1-yl]ethoxymethyl]cyclohexyl]methoxy]ethyl]triazole
CID 118041103
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
1-[2-[4-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl]cyclohexyl]ethyl]-4-(2-methylpropyl)triazole
CID 122660041
N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
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
4-[6-(3,3-dimethylbutoxy)-3-methylidenehexyl]-1-[2-(5,5-dimethyl-4-methylidenehexoxy)ethyl]triazole
CID 58408548
1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
CID 171587035
1-(9,9-dimethyldecyl)-4-(6,6-dimethylheptyl)triazole
CID 155620964

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole?
The IUPAC name of 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole (CID 177117041) is 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole is CC(C)Cc1cn(CCCOCCC(C)(C)C)nn1.
What is the InChIKey of 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole?
The InChIKey is NFNAOIPYJDDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-13(2)11-14-12-18(17-16-14)8-6-9-19-10-7-15(3,4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole?
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole has a molecular weight of 267.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole is sourced from PubChem (CID 177117041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).