1-(triazol-1-yl)hexadecan-1-one

C18H33N3O — CID 142789334

IUPAC1-(triazol-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)n1ccnn1
InChIInChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17-16-19-20-21/h16-17H,2-15H2,1H3
InChIKeyDOERJZDXWRZJDV-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.40
Rot. Bonds14

About 1-(triazol-1-yl)hexadecan-1-one

1-(triazol-1-yl)hexadecan-1-one (PubChem CID 142789334) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-(triazol-1-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(triazol-1-yl)hexadecan-1-one
PubChem CID142789334
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name1-(triazol-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)n1ccnn1
InChIInChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17-16-19-20-21/h16-17H,2-15H2,1H3
InChIKeyDOERJZDXWRZJDV-UHFFFAOYSA-N
XLogP5.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.40
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 1-(triazol-1-yl)hexadecan-1-one?
The IUPAC name of 1-(triazol-1-yl)hexadecan-1-one (CID 142789334) is 1-(triazol-1-yl)hexadecan-1-one.
What is the SMILES notation for 1-(triazol-1-yl)hexadecan-1-one?
The canonical SMILES for 1-(triazol-1-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)n1ccnn1.
What is the InChIKey of 1-(triazol-1-yl)hexadecan-1-one?
The InChIKey is DOERJZDXWRZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17-16-19-20-21/h16-17H,2-15H2,1H3.
What are the key properties of 1-(triazol-1-yl)hexadecan-1-one?
1-(triazol-1-yl)hexadecan-1-one has a molecular weight of 307.48 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triazol-1-yl)hexadecan-1-one is sourced from PubChem (CID 142789334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).