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

C19H35N3O — CID 70426266

IUPAC3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cn1cncn1)C(C)=O
InChIInChI=1S/C19H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(18(2)23)15-22-17-20-16-21-22/h16-17,19H,3-15H2,1-2H3
InChIKeyXFAJZVGZVFQFTH-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.18
Rot. Bonds15

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

3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one (PubChem CID 70426266) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one
PubChem CID70426266
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cn1cncn1)C(C)=O
InChIInChI=1S/C19H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(18(2)23)15-22-17-20-16-21-22/h16-17,19H,3-15H2,1-2H3
InChIKeyXFAJZVGZVFQFTH-UHFFFAOYSA-N
XLogP5.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.18
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-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one (CID 70426266) is 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one is CCCCCCCCCCCCCC(Cn1cncn1)C(C)=O.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one?
The InChIKey is XFAJZVGZVFQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(18(2)23)15-22-17-20-16-21-22/h16-17,19H,3-15H2,1-2H3.
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one?
3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one has a molecular weight of 321.51 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-ylmethyl)hexadecan-2-one is sourced from PubChem (CID 70426266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).