1-(triazol-1-yl)dodecan-1-one

C14H25N3O — CID 58661316

IUPAC1-(triazol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1ccnn1
InChIInChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13-12-15-16-17/h12-13H,2-11H2,1H3
InChIKeyBSHJIBKFSGIXKR-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.84
Rot. Bonds10

About 1-(triazol-1-yl)dodecan-1-one

1-(triazol-1-yl)dodecan-1-one (PubChem CID 58661316) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(triazol-1-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(triazol-1-yl)dodecan-1-one
PubChem CID58661316
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1-(triazol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1ccnn1
InChIInChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13-12-15-16-17/h12-13H,2-11H2,1H3
InChIKeyBSHJIBKFSGIXKR-UHFFFAOYSA-N
XLogP3.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(triazol-1-yl)dodecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-Bis(triazol-1-yl)octane-1,8-dione
CID 135050997
2-Octyl-1-(triazol-1-yl)dodecan-1-one
CID 19788746
1-(Triazol-1-yl)butan-1-one
CID 21059041
1-(Triazol-1-yl)octadecan-1-one
CID 23317153
7-(Triazol-1-yl)heptanamide
CID 67729008
12-(Triazol-1-yl)dodecanamide
CID 141966404
1-(Triazol-1-yl)hexadecan-1-one
CID 142789334
N-methyl-6-(triazol-1-yl)hexanamide
CID 164816515
N-methyl-9-(triazol-1-yl)nonanamide
CID 169963943
12-(Triazol-1-yl)dodec-2-yn-4-one
CID 169963956
2-(Triazol-1-yl)nonanamide
CID 175895256
2-(Triazol-1-yl)decanamide
CID 175895324

Frequently Asked Questions

What is the IUPAC name of 1-(triazol-1-yl)dodecan-1-one?
The IUPAC name of 1-(triazol-1-yl)dodecan-1-one (CID 58661316) is 1-(triazol-1-yl)dodecan-1-one.
What is the SMILES notation for 1-(triazol-1-yl)dodecan-1-one?
The canonical SMILES for 1-(triazol-1-yl)dodecan-1-one is CCCCCCCCCCCC(=O)n1ccnn1.
What is the InChIKey of 1-(triazol-1-yl)dodecan-1-one?
The InChIKey is BSHJIBKFSGIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13-12-15-16-17/h12-13H,2-11H2,1H3.
What are the key properties of 1-(triazol-1-yl)dodecan-1-one?
1-(triazol-1-yl)dodecan-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triazol-1-yl)dodecan-1-one is sourced from PubChem (CID 58661316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).