2-(1,2,4-triazol-1-yl)hexadecan-3-one

C18H33N3O — CID 70351780

IUPAC2-(1,2,4-triazol-1-yl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(C)n1cncn1
InChIInChI=1S/C18H33N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(2)21-16-19-15-20-21/h15-17H,3-14H2,1-2H3
InChIKeyXLUSUECCZPZCHE-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.11
Rot. Bonds14

About 2-(1,2,4-triazol-1-yl)hexadecan-3-one

2-(1,2,4-triazol-1-yl)hexadecan-3-one (PubChem CID 70351780) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)hexadecan-3-one.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)hexadecan-3-one
PubChem CID70351780
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name2-(1,2,4-triazol-1-yl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(C)n1cncn1
InChIInChI=1S/C18H33N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(2)21-16-19-15-20-21/h15-17H,3-14H2,1-2H3
InChIKeyXLUSUECCZPZCHE-UHFFFAOYSA-N
XLogP5.11
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 ≤ 55.11
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 2-(1,2,4-triazol-1-yl)hexadecan-3-one?
The IUPAC name of 2-(1,2,4-triazol-1-yl)hexadecan-3-one (CID 70351780) is 2-(1,2,4-triazol-1-yl)hexadecan-3-one.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)hexadecan-3-one?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)hexadecan-3-one is CCCCCCCCCCCCCC(=O)C(C)n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)hexadecan-3-one?
The InChIKey is XLUSUECCZPZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)17(2)21-16-19-15-20-21/h15-17H,3-14H2,1-2H3.
What are the key properties of 2-(1,2,4-triazol-1-yl)hexadecan-3-one?
2-(1,2,4-triazol-1-yl)hexadecan-3-one has a molecular weight of 307.48 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)hexadecan-3-one is sourced from PubChem (CID 70351780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).