4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole

C11H19N3O — CID 135041466

IUPAC4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole
SMILESCCCCc1cn(CC2OC2(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-4-5-6-9-7-14(13-12-9)8-10-11(2,3)15-10/h7,10H,4-6,8H2,1-3H3
InChIKeyQVCJJQKBIXRBSN-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.80
Rot. Bonds5

About 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole

4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole (PubChem CID 135041466) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole
PubChem CID135041466
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole
SMILESCCCCc1cn(CC2OC2(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-4-5-6-9-7-14(13-12-9)8-10-11(2,3)15-10/h7,10H,4-6,8H2,1-3H3
InChIKeyQVCJJQKBIXRBSN-UHFFFAOYSA-N
XLogP1.80
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole?
The IUPAC name of 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole (CID 135041466) is 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole.
What is the SMILES notation for 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole?
The canonical SMILES for 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole is CCCCc1cn(CC2OC2(C)C)nn1.
What is the InChIKey of 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole?
The InChIKey is QVCJJQKBIXRBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-4-5-6-9-7-14(13-12-9)8-10-11(2,3)15-10/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole?
4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole has a molecular weight of 209.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(3,3-dimethyloxiran-2-yl)methyl]triazole is sourced from PubChem (CID 135041466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).