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

C11H17N3O2 — CID 70688653

IUPAC3-(4-pentyltriazol-1-yl)oxolan-2-one
SMILESCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C11H17N3O2/c1-2-3-4-5-9-8-14(13-12-9)10-6-7-16-11(10)15/h8,10H,2-7H2,1H3
InChIKeyMBZRNDCEPYSBLP-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.50
Rot. Bonds5

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

3-(4-pentyltriazol-1-yl)oxolan-2-one (PubChem CID 70688653) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(4-pentyltriazol-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-pentyltriazol-1-yl)oxolan-2-one
PubChem CID70688653
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-(4-pentyltriazol-1-yl)oxolan-2-one
SMILESCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C11H17N3O2/c1-2-3-4-5-9-8-14(13-12-9)10-6-7-16-11(10)15/h8,10H,2-7H2,1H3
InChIKeyMBZRNDCEPYSBLP-UHFFFAOYSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.50
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-Octyltriazol-1-yl)oxolan-2-one
CID 70684395
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-cyclopentyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545735
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
2-(4-Pentyl-1h-1,2,3-triazol-1-yl)acetic acid
CID 70682318
Ethyl 2-(4-dodecyltriazol-1-yl)acetate
CID 70684401
3-(4-Butyltriazol-1-yl)oxolan-2-one
CID 70688652

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentyltriazol-1-yl)oxolan-2-one?
The IUPAC name of 3-(4-pentyltriazol-1-yl)oxolan-2-one (CID 70688653) is 3-(4-pentyltriazol-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(4-pentyltriazol-1-yl)oxolan-2-one?
The canonical SMILES for 3-(4-pentyltriazol-1-yl)oxolan-2-one is CCCCCc1cn(C2CCOC2=O)nn1.
What is the InChIKey of 3-(4-pentyltriazol-1-yl)oxolan-2-one?
The InChIKey is MBZRNDCEPYSBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-3-4-5-9-8-14(13-12-9)10-6-7-16-11(10)15/h8,10H,2-7H2,1H3.
What are the key properties of 3-(4-pentyltriazol-1-yl)oxolan-2-one?
3-(4-pentyltriazol-1-yl)oxolan-2-one has a molecular weight of 223.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentyltriazol-1-yl)oxolan-2-one is sourced from PubChem (CID 70688653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).