1-(3-propyltriazol-4-yl)octan-1-one

C13H23N3O — CID 115802389

IUPAC1-(3-propyltriazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cnnn1CCC
InChIInChI=1S/C13H23N3O/c1-3-5-6-7-8-9-13(17)12-11-14-15-16(12)10-4-2/h11H,3-10H2,1-2H3
InChIKeyQGCPSXFINYEPKO-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.23
Rot. Bonds9

About 1-(3-propyltriazol-4-yl)octan-1-one

1-(3-propyltriazol-4-yl)octan-1-one (PubChem CID 115802389) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(3-propyltriazol-4-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-propyltriazol-4-yl)octan-1-one
PubChem CID115802389
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(3-propyltriazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cnnn1CCC
InChIInChI=1S/C13H23N3O/c1-3-5-6-7-8-9-13(17)12-11-14-15-16(12)10-4-2/h11H,3-10H2,1-2H3
InChIKeyQGCPSXFINYEPKO-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.23
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-methyltriazol-4-yl)dodecan-1-one
CID 115806821
4-amino-1-(3-propyltriazol-4-yl)pentan-1-one
CID 114692018
3-amino-3-methyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 114692097
3-(2,2-difluoroethoxy)-1-(3-propyltriazol-4-yl)propan-1-one
CID 103147118
2-ethyl-1-(3-propyltriazol-4-yl)butan-1-one
CID 115802313
4-(3-ethyltriazol-4-yl)-4-oxobutanoic acid
CID 84733430
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
CID 105086496
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
CID 105129405
1-(2-ethylpyrazol-3-yl)nonan-1-one
CID 114972411
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyltriazol-4-yl)octan-1-one?
The IUPAC name of 1-(3-propyltriazol-4-yl)octan-1-one (CID 115802389) is 1-(3-propyltriazol-4-yl)octan-1-one.
What is the SMILES notation for 1-(3-propyltriazol-4-yl)octan-1-one?
The canonical SMILES for 1-(3-propyltriazol-4-yl)octan-1-one is CCCCCCCC(=O)c1cnnn1CCC.
What is the InChIKey of 1-(3-propyltriazol-4-yl)octan-1-one?
The InChIKey is QGCPSXFINYEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-5-6-7-8-9-13(17)12-11-14-15-16(12)10-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1-(3-propyltriazol-4-yl)octan-1-one?
1-(3-propyltriazol-4-yl)octan-1-one has a molecular weight of 237.35 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyltriazol-4-yl)octan-1-one is sourced from PubChem (CID 115802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).