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

C13H21N3O2 — CID 70694898

IUPAC3-(4-heptyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-11-10-16(15-14-11)12-8-9-18-13(12)17/h10,12H,2-9H2,1H3
InChIKeyJLBLCDJKAOYHSW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.28
Rot. Bonds7

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

3-(4-heptyltriazol-1-yl)oxolan-2-one (PubChem CID 70694898) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(4-heptyltriazol-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-heptyltriazol-1-yl)oxolan-2-one
PubChem CID70694898
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(4-heptyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-11-10-16(15-14-11)12-8-9-18-13(12)17/h10,12H,2-9H2,1H3
InChIKeyJLBLCDJKAOYHSW-UHFFFAOYSA-N
XLogP2.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.28
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-heptyltriazol-1-yl)oxolan-2-one?
The IUPAC name of 3-(4-heptyltriazol-1-yl)oxolan-2-one (CID 70694898) is 3-(4-heptyltriazol-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(4-heptyltriazol-1-yl)oxolan-2-one?
The canonical SMILES for 3-(4-heptyltriazol-1-yl)oxolan-2-one is CCCCCCCc1cn(C2CCOC2=O)nn1.
What is the InChIKey of 3-(4-heptyltriazol-1-yl)oxolan-2-one?
The InChIKey is JLBLCDJKAOYHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-11-10-16(15-14-11)12-8-9-18-13(12)17/h10,12H,2-9H2,1H3.
What are the key properties of 3-(4-heptyltriazol-1-yl)oxolan-2-one?
3-(4-heptyltriazol-1-yl)oxolan-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptyltriazol-1-yl)oxolan-2-one is sourced from PubChem (CID 70694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).