1-(1,2,4-triazol-1-yl)octadecan-1-one

C20H37N3O — CID 550756

IUPAC1-(1,2,4-triazol-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)n1cncn1
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19-21-18-22-23/h18-19H,2-17H2,1H3
InChIKeyAWFIQQPKTAGLLF-UHFFFAOYSA-N
MW335.54 g/mol
LogP6.18
Rot. Bonds16

About 1-(1,2,4-triazol-1-yl)octadecan-1-one

1-(1,2,4-triazol-1-yl)octadecan-1-one (PubChem CID 550756) has the molecular formula C20H37N3O and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)octadecan-1-one
PubChem CID550756
Molecular FormulaC20H37N3O
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Name1-(1,2,4-triazol-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)n1cncn1
InChIInChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19-21-18-22-23/h18-19H,2-17H2,1H3
InChIKeyAWFIQQPKTAGLLF-UHFFFAOYSA-N
XLogP6.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 56.18
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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Related Compounds

(3-fluoro-5-hexyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382461
1-imidazol-1-ylicosane-1,4-dione
CID 59547612
1-pyrrol-1-yltetradecan-1-one
CID 91591634
5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69384641
2-hexadecanoyl-1,2,4-triazole-3-carboxamide
CID 71383350
4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate
CID 67883523
1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
nonatriacontan-2-one
CID 141365496
nonan-2-one
CID 13187
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)octadecan-1-one?
The IUPAC name of 1-(1,2,4-triazol-1-yl)octadecan-1-one (CID 550756) is 1-(1,2,4-triazol-1-yl)octadecan-1-one.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)octadecan-1-one?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)n1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)octadecan-1-one?
The InChIKey is AWFIQQPKTAGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19-21-18-22-23/h18-19H,2-17H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)octadecan-1-one?
1-(1,2,4-triazol-1-yl)octadecan-1-one has a molecular weight of 335.54 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)octadecan-1-one is sourced from PubChem (CID 550756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).