1-(3-methyltriazol-4-yl)dodecan-1-one

C15H27N3O — CID 115806821

IUPAC1-(3-methyltriazol-4-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cnnn1C
InChIInChI=1S/C15H27N3O/c1-3-4-5-6-7-8-9-10-11-12-15(19)14-13-16-17-18(14)2/h13H,3-12H2,1-2H3
InChIKeyZYARIWDSAXTVKU-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.92
Rot. Bonds11

About 1-(3-methyltriazol-4-yl)dodecan-1-one

1-(3-methyltriazol-4-yl)dodecan-1-one (PubChem CID 115806821) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)dodecan-1-one
PubChem CID115806821
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-(3-methyltriazol-4-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cnnn1C
InChIInChI=1S/C15H27N3O/c1-3-4-5-6-7-8-9-10-11-12-15(19)14-13-16-17-18(14)2/h13H,3-12H2,1-2H3
InChIKeyZYARIWDSAXTVKU-UHFFFAOYSA-N
XLogP3.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.92
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

1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
3-(diethylamino)-1-(3-methyltriazol-4-yl)propan-1-one
CID 114686003
1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
CID 105086496
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
1-(3-methyltriazol-4-yl)-2-propylsulfanylethanone
CID 114685850
2-methylsulfonyl-1-(3-methyltriazol-4-yl)ethanone
CID 115806661
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
3-methyltriazole-4-carbonyl chloride
CID 119095890
3-methyl-N-propyltriazole-4-carboxamide
CID 130733384

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)dodecan-1-one?
The IUPAC name of 1-(3-methyltriazol-4-yl)dodecan-1-one (CID 115806821) is 1-(3-methyltriazol-4-yl)dodecan-1-one.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)dodecan-1-one?
The canonical SMILES for 1-(3-methyltriazol-4-yl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cnnn1C.
What is the InChIKey of 1-(3-methyltriazol-4-yl)dodecan-1-one?
The InChIKey is ZYARIWDSAXTVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-3-4-5-6-7-8-9-10-11-12-15(19)14-13-16-17-18(14)2/h13H,3-12H2,1-2H3.
What are the key properties of 1-(3-methyltriazol-4-yl)dodecan-1-one?
1-(3-methyltriazol-4-yl)dodecan-1-one has a molecular weight of 265.40 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)dodecan-1-one is sourced from PubChem (CID 115806821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).