4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole

C18H35N3O4 — CID 90326522

IUPAC4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole
SMILESCC(C)CCOCCOCc1cn(CCOCCOCC(C)C)nn1
InChIInChI=1S/C18H35N3O4/c1-16(2)5-7-22-9-12-25-15-18-13-21(20-19-18)6-8-23-10-11-24-14-17(3)4/h13,16-17H,5-12,14-15H2,1-4H3
InChIKeyBFSRNAXTHSBTLR-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.55
Rot. Bonds16

About 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole

4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole (PubChem CID 90326522) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole
PubChem CID90326522
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Name4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole
SMILESCC(C)CCOCCOCc1cn(CCOCCOCC(C)C)nn1
InChIInChI=1S/C18H35N3O4/c1-16(2)5-7-22-9-12-25-15-18-13-21(20-19-18)6-8-23-10-11-24-14-17(3)4/h13,16-17H,5-12,14-15H2,1-4H3
InChIKeyBFSRNAXTHSBTLR-UHFFFAOYSA-N
XLogP2.55
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole?
The IUPAC name of 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole (CID 90326522) is 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole.
What is the SMILES notation for 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole?
The canonical SMILES for 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole is CC(C)CCOCCOCc1cn(CCOCCOCC(C)C)nn1.
What is the InChIKey of 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole?
The InChIKey is BFSRNAXTHSBTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-16(2)5-7-22-9-12-25-15-18-13-21(20-19-18)6-8-23-10-11-24-14-17(3)4/h13,16-17H,5-12,14-15H2,1-4H3.
What are the key properties of 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole?
4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole has a molecular weight of 357.50 g/mol, XLogP of 2.55, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutoxy)ethoxymethyl]-1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazole is sourced from PubChem (CID 90326522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).