3-(4-hexyltriazol-1-yl)oxolan-2-one

C12H19N3O2 — CID 70682312

IUPAC3-(4-hexyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C12H19N3O2/c1-2-3-4-5-6-10-9-15(14-13-10)11-7-8-17-12(11)16/h9,11H,2-8H2,1H3
InChIKeyZODBHXQHQRSAEQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.89
Rot. Bonds6

About 3-(4-hexyltriazol-1-yl)oxolan-2-one

3-(4-hexyltriazol-1-yl)oxolan-2-one (PubChem CID 70682312) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(4-hexyltriazol-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-hexyltriazol-1-yl)oxolan-2-one
PubChem CID70682312
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-(4-hexyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C12H19N3O2/c1-2-3-4-5-6-10-9-15(14-13-10)11-7-8-17-12(11)16/h9,11H,2-8H2,1H3
InChIKeyZODBHXQHQRSAEQ-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-hexyltriazol-1-yl)oxolan-2-one?
The IUPAC name of 3-(4-hexyltriazol-1-yl)oxolan-2-one (CID 70682312) is 3-(4-hexyltriazol-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(4-hexyltriazol-1-yl)oxolan-2-one?
The canonical SMILES for 3-(4-hexyltriazol-1-yl)oxolan-2-one is CCCCCCc1cn(C2CCOC2=O)nn1.
What is the InChIKey of 3-(4-hexyltriazol-1-yl)oxolan-2-one?
The InChIKey is ZODBHXQHQRSAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-3-4-5-6-10-9-15(14-13-10)11-7-8-17-12(11)16/h9,11H,2-8H2,1H3.
What are the key properties of 3-(4-hexyltriazol-1-yl)oxolan-2-one?
3-(4-hexyltriazol-1-yl)oxolan-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexyltriazol-1-yl)oxolan-2-one is sourced from PubChem (CID 70682312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).