4-butyl-1-hydroxytriazole

C6H11N3O — CID 70078176

IUPAC4-butyl-1-hydroxytriazole
SMILESCCCCc1cn(O)nn1
InChIInChI=1S/C6H11N3O/c1-2-3-4-6-5-9(10)8-7-6/h5,10H,2-4H2,1H3
InChIKeyZBXKWEVQQCFDAP-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.86
Rot. Bonds3

About 4-butyl-1-hydroxytriazole

4-butyl-1-hydroxytriazole (PubChem CID 70078176) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-butyl-1-hydroxytriazole.

Molecular Properties

Compound Name4-butyl-1-hydroxytriazole
PubChem CID70078176
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4-butyl-1-hydroxytriazole
SMILESCCCCc1cn(O)nn1
InChIInChI=1S/C6H11N3O/c1-2-3-4-6-5-9(10)8-7-6/h5,10H,2-4H2,1H3
InChIKeyZBXKWEVQQCFDAP-UHFFFAOYSA-N
XLogP0.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-hydroxytriazole?
The IUPAC name of 4-butyl-1-hydroxytriazole (CID 70078176) is 4-butyl-1-hydroxytriazole.
What is the SMILES notation for 4-butyl-1-hydroxytriazole?
The canonical SMILES for 4-butyl-1-hydroxytriazole is CCCCc1cn(O)nn1.
What is the InChIKey of 4-butyl-1-hydroxytriazole?
The InChIKey is ZBXKWEVQQCFDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-3-4-6-5-9(10)8-7-6/h5,10H,2-4H2,1H3.
What are the key properties of 4-butyl-1-hydroxytriazole?
4-butyl-1-hydroxytriazole has a molecular weight of 141.17 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-hydroxytriazole is sourced from PubChem (CID 70078176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).