2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one

C13H25N3O4 — CID 116626782

IUPAC2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCCCOCCOCCOCCn1ncn(C)c1=O
InChIInChI=1S/C13H25N3O4/c1-3-4-6-18-8-10-20-11-9-19-7-5-16-13(17)15(2)12-14-16/h12H,3-11H2,1-2H3
InChIKeyXTLIMTXKICBQJC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.43
Rot. Bonds12

About 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 116626782) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID116626782
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCCCOCCOCCOCCn1ncn(C)c1=O
InChIInChI=1S/C13H25N3O4/c1-3-4-6-18-8-10-20-11-9-19-7-5-16-13(17)15(2)12-14-16/h12H,3-11H2,1-2H3
InChIKeyXTLIMTXKICBQJC-UHFFFAOYSA-N
XLogP0.43
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-4-methyl-1,2,4-triazol-3-one
CID 115774482
4-methyl-2-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 115773684
2-(2-butoxyethyl)-5-iodopyridazin-3-one
CID 114553643
4,5-dibromo-2-(2-butoxyethyl)pyridazin-3-one
CID 115587307
4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one
CID 105344662
[1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-5-methylpyrazol-4-yl]methanamine
CID 104567537
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565657
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]imidazole-4-carbaldehyde
CID 106716545
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-thiazol-2-one
CID 116622686
[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 61483803
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-iodopyrazole
CID 104568890
1-(2-butoxyethyl)tetrazol-5-amine
CID 79507098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one (CID 116626782) is 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one is CCCCOCCOCCOCCn1ncn(C)c1=O.
What is the InChIKey of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is XTLIMTXKICBQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-4-6-18-8-10-20-11-9-19-7-5-16-13(17)15(2)12-14-16/h12H,3-11H2,1-2H3.
What are the key properties of 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 287.36 g/mol, XLogP of 0.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 116626782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).