3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one

C13H23N3O — CID 58003214

IUPAC3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one
SMILESCCCCCC(CCc1cn(C)nn1)C(C)=O
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-12(11(2)17)8-9-13-10-16(3)15-14-13/h10,12H,4-9H2,1-3H3
InChIKeyFGKALYILIDSDCA-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.53
Rot. Bonds8

About 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one

3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one (PubChem CID 58003214) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one.

Molecular Properties

Compound Name3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one
PubChem CID58003214
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one
SMILESCCCCCC(CCc1cn(C)nn1)C(C)=O
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-12(11(2)17)8-9-13-10-16(3)15-14-13/h10,12H,4-9H2,1-3H3
InChIKeyFGKALYILIDSDCA-UHFFFAOYSA-N
XLogP2.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one?
The IUPAC name of 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one (CID 58003214) is 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one.
What is the SMILES notation for 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one?
The canonical SMILES for 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one is CCCCCC(CCc1cn(C)nn1)C(C)=O.
What is the InChIKey of 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one?
The InChIKey is FGKALYILIDSDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-5-6-7-12(11(2)17)8-9-13-10-16(3)15-14-13/h10,12H,4-9H2,1-3H3.
What are the key properties of 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one?
3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one has a molecular weight of 237.35 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyltriazol-4-yl)ethyl]octan-2-one is sourced from PubChem (CID 58003214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).