1-(1-butoxyethyl)-1,2,4-triazole

C8H15N3O — CID 12626296

IUPAC1-(1-butoxyethyl)-1,2,4-triazole
SMILESCCCCOC(C)n1cncn1
InChIInChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3
InChIKeyNRKKTPXKEYHVCZ-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.61
Rot. Bonds5

About 1-(1-butoxyethyl)-1,2,4-triazole

1-(1-butoxyethyl)-1,2,4-triazole (PubChem CID 12626296) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(1-butoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-butoxyethyl)-1,2,4-triazole
PubChem CID12626296
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(1-butoxyethyl)-1,2,4-triazole
SMILESCCCCOC(C)n1cncn1
InChIInChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3
InChIKeyNRKKTPXKEYHVCZ-UHFFFAOYSA-N
XLogP1.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-butoxyethyl)-1,2,4-triazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxyethyl)-1,2,4-triazole?
The IUPAC name of 1-(1-butoxyethyl)-1,2,4-triazole (CID 12626296) is 1-(1-butoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-butoxyethyl)-1,2,4-triazole?
The canonical SMILES for 1-(1-butoxyethyl)-1,2,4-triazole is CCCCOC(C)n1cncn1.
What is the InChIKey of 1-(1-butoxyethyl)-1,2,4-triazole?
The InChIKey is NRKKTPXKEYHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-4-5-12-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(1-butoxyethyl)-1,2,4-triazole?
1-(1-butoxyethyl)-1,2,4-triazole has a molecular weight of 169.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 12626296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).