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

C14H23N3O2 — CID 70684395

IUPAC3-(4-octyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-5-6-7-8-12-11-17(16-15-12)13-9-10-19-14(13)18/h11,13H,2-10H2,1H3
InChIKeyVMISBMRRBNOZOF-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.67
Rot. Bonds8

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

3-(4-octyltriazol-1-yl)oxolan-2-one (PubChem CID 70684395) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(4-octyltriazol-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-octyltriazol-1-yl)oxolan-2-one
PubChem CID70684395
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-(4-octyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-5-6-7-8-12-11-17(16-15-12)13-9-10-19-14(13)18/h11,13H,2-10H2,1H3
InChIKeyVMISBMRRBNOZOF-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.67
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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Related Compounds

N-[(3S)-2-oxooxolan-3-yl]-2-(4-pentyltriazol-1-yl)acetamide
CID 71539232
Ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
3-(4-Dodecyltriazol-1-yl)oxolan-2-one
CID 70692862
2-(4-butyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545576
2-[4-(cyclohexylmethyl)triazol-1-yl]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545737
Ethyl 2-(4-decyltriazol-1-yl)acetate
CID 129909190
Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
3-(4-Hexyltriazol-1-yl)oxolan-2-one
CID 70682312
Ethyl 2-(4-dodecyltriazol-1-yl)acetate
CID 70684401
3-(4-Butyltriazol-1-yl)oxolan-2-one
CID 70688652
3-(4-Pentyltriazol-1-yl)oxolan-2-one
CID 70688653
3-(4-Decyltriazol-1-yl)oxolan-2-one
CID 70688654

Frequently Asked Questions

What is the IUPAC name of 3-(4-octyltriazol-1-yl)oxolan-2-one?
The IUPAC name of 3-(4-octyltriazol-1-yl)oxolan-2-one (CID 70684395) is 3-(4-octyltriazol-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(4-octyltriazol-1-yl)oxolan-2-one?
The canonical SMILES for 3-(4-octyltriazol-1-yl)oxolan-2-one is CCCCCCCCc1cn(C2CCOC2=O)nn1.
What is the InChIKey of 3-(4-octyltriazol-1-yl)oxolan-2-one?
The InChIKey is VMISBMRRBNOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-3-4-5-6-7-8-12-11-17(16-15-12)13-9-10-19-14(13)18/h11,13H,2-10H2,1H3.
What are the key properties of 3-(4-octyltriazol-1-yl)oxolan-2-one?
3-(4-octyltriazol-1-yl)oxolan-2-one has a molecular weight of 265.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octyltriazol-1-yl)oxolan-2-one is sourced from PubChem (CID 70684395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).