1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one

C11H19N3O — CID 165348695

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ncnn1CC
InChIInChI=1S/C11H19N3O/c1-3-5-6-7-8-10(15)11-12-9-13-14(11)4-2/h9H,3-8H2,1-2H3
InChIKeyLQKYAIWHVQJDKY-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.45
Rot. Bonds7

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

1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one (PubChem CID 165348695) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
PubChem CID165348695
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
SMILESCCCCCCC(=O)c1ncnn1CC
InChIInChI=1S/C11H19N3O/c1-3-5-6-7-8-10(15)11-12-9-13-14(11)4-2/h9H,3-8H2,1-2H3
InChIKeyLQKYAIWHVQJDKY-UHFFFAOYSA-N
XLogP2.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.45
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-(1-aminoimidazol-2-yl)hexan-1-one
CID 174269723
1-(2-ethylpyrazol-3-yl)nonan-1-one
CID 114972411
2-hexadecanoyl-1,2,4-triazole-3-carboxamide
CID 71383350
1-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoroethanone
CID 130529584
N-hydroxy-2-pentyl-1,2,4-triazole-3-carboxamide
CID 155561111
1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
3-(4-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)propan-1-one
CID 112744711
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one (CID 165348695) is 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one is CCCCCCC(=O)c1ncnn1CC.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one?
The InChIKey is LQKYAIWHVQJDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-5-6-7-8-10(15)11-12-9-13-14(11)4-2/h9H,3-8H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one?
1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one is sourced from PubChem (CID 165348695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).