1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole

C14H27N3O2 — CID 176586840

IUPAC1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
SMILESCC(C)CCOCCOCn1cc(CC(C)C)nn1
InChIInChI=1S/C14H27N3O2/c1-12(2)5-6-18-7-8-19-11-17-10-14(15-16-17)9-13(3)4/h10,12-13H,5-9,11H2,1-4H3
InChIKeyILXDMDYDWDWMQN-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.51
Rot. Bonds10

About 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole

1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole (PubChem CID 176586840) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
PubChem CID176586840
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole
SMILESCC(C)CCOCCOCn1cc(CC(C)C)nn1
InChIInChI=1S/C14H27N3O2/c1-12(2)5-6-18-7-8-19-11-17-10-14(15-16-17)9-13(3)4/h10,12-13H,5-9,11H2,1-4H3
InChIKeyILXDMDYDWDWMQN-UHFFFAOYSA-N
XLogP2.51
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]triazole
CID 62400452
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-propan-2-yloxyethoxymethyl)triazole
CID 171725793
1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione
CID 138630631
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
4-(2-methylpropyl)-1-[2-[[4-[2-[4-(2-methylpropyl)triazol-1-yl]ethoxymethyl]cyclohexyl]methoxy]ethyl]triazole
CID 118041103
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
4-(3,3-dimethylbutyl)-1-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethyl]triazole
CID 170092527
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
1-(3,3-dimethylbutoxymethyl)-4-(2,2-dimethylpropyl)triazole
CID 171587035
1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
CID 178008150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole?
The IUPAC name of 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole (CID 176586840) is 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole is CC(C)CCOCCOCn1cc(CC(C)C)nn1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole?
The InChIKey is ILXDMDYDWDWMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-12(2)5-6-18-7-8-19-11-17-10-14(15-16-17)9-13(3)4/h10,12-13H,5-9,11H2,1-4H3.
What are the key properties of 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole?
1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole has a molecular weight of 269.39 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethoxymethyl]-4-(2-methylpropyl)triazole is sourced from PubChem (CID 176586840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).