16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one

C18H33N3O — CID 70540310

IUPAC16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C18H33N3O/c1-17(22)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-16-20-21-18/h16H,2-15H2,1H3,(H,19,20,21)
InChIKeyRZAHEVKTFPUDKM-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.01
Rot. Bonds15

About 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one

16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one (PubChem CID 70540310) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one.

Molecular Properties

Compound Name16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one
PubChem CID70540310
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C18H33N3O/c1-17(22)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-16-20-21-18/h16H,2-15H2,1H3,(H,19,20,21)
InChIKeyRZAHEVKTFPUDKM-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Heptadecyl-1H-1,2,4-triazole
CID 558137
1H-1,2,4-Triazole, 5-octadecanoyl-
CID 630609
1-(1H-1,2,4-triazol-5-yl)hexan-2-one
CID 20136533
6-(1H-1,2,4-triazol-5-yl)hexanal
CID 23285079
2,2,6-trimethyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
CID 53808239
1-(1H-1,2,4-triazol-5-yl)pentan-3-one
CID 53852693
1-(1H-1,2,4-triazol-5-yl)decan-1-one
CID 53893430
acetaldehyde;bis(butan-2-one);7-(1H-1,2,4-triazol-5-yl)heptan-3-one;6-(1H-1,2,4-triazol-5-yl)hexan-3-one
CID 53949466
5-tricosyl-1H-1,2,4-triazole
CID 54069470
5-octadecyl-1H-1,2,4-triazole
CID 56975391
6-methyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
CID 57010104
5-pentadecyl-1H-1,2,4-triazole
CID 57044258

Frequently Asked Questions

What is the IUPAC name of 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one?
The IUPAC name of 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one (CID 70540310) is 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one.
What is the SMILES notation for 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one?
The canonical SMILES for 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one is CC(=O)CCCCCCCCCCCCCCc1ncn[nH]1.
What is the InChIKey of 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one?
The InChIKey is RZAHEVKTFPUDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-17(22)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-16-20-21-18/h16H,2-15H2,1H3,(H,19,20,21).
What are the key properties of 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one?
16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one has a molecular weight of 307.48 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one is sourced from PubChem (CID 70540310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).