3-(4-butyltriazol-1-yl)octan-2-one

C14H25N3O — CID 163428845

IUPAC3-(4-butyltriazol-1-yl)octan-2-one
SMILESCCCCCC(C(C)=O)n1cc(CCCC)nn1
InChIInChI=1S/C14H25N3O/c1-4-6-8-10-14(12(3)18)17-11-13(15-16-17)9-7-5-2/h11,14H,4-10H2,1-3H3
InChIKeyAOTRTPJLSNCFSS-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.33
Rot. Bonds9

About 3-(4-butyltriazol-1-yl)octan-2-one

3-(4-butyltriazol-1-yl)octan-2-one (PubChem CID 163428845) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-(4-butyltriazol-1-yl)octan-2-one.

Molecular Properties

Compound Name3-(4-butyltriazol-1-yl)octan-2-one
PubChem CID163428845
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-(4-butyltriazol-1-yl)octan-2-one
SMILESCCCCCC(C(C)=O)n1cc(CCCC)nn1
InChIInChI=1S/C14H25N3O/c1-4-6-8-10-14(12(3)18)17-11-13(15-16-17)9-7-5-2/h11,14H,4-10H2,1-3H3
InChIKeyAOTRTPJLSNCFSS-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.33
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-(4-butyltriazol-1-yl)octan-2-one?
The IUPAC name of 3-(4-butyltriazol-1-yl)octan-2-one (CID 163428845) is 3-(4-butyltriazol-1-yl)octan-2-one.
What is the SMILES notation for 3-(4-butyltriazol-1-yl)octan-2-one?
The canonical SMILES for 3-(4-butyltriazol-1-yl)octan-2-one is CCCCCC(C(C)=O)n1cc(CCCC)nn1.
What is the InChIKey of 3-(4-butyltriazol-1-yl)octan-2-one?
The InChIKey is AOTRTPJLSNCFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-6-8-10-14(12(3)18)17-11-13(15-16-17)9-7-5-2/h11,14H,4-10H2,1-3H3.
What are the key properties of 3-(4-butyltriazol-1-yl)octan-2-one?
3-(4-butyltriazol-1-yl)octan-2-one has a molecular weight of 251.37 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyltriazol-1-yl)octan-2-one is sourced from PubChem (CID 163428845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).