1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one

C12H20N4O — CID 107010906

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-7-12(17)11-10-16(9-8-13)15-14-11/h2,10H,1,3-9,13H2
InChIKeyPKSCOZVMZGPAAQ-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.56
Rot. Bonds9

About 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one

1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one (PubChem CID 107010906) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one
PubChem CID107010906
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-7-12(17)11-10-16(9-8-13)15-14-11/h2,10H,1,3-9,13H2
InChIKeyPKSCOZVMZGPAAQ-UHFFFAOYSA-N
XLogP1.56
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one (CID 107010906) is 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one is C=CCCCCCC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one?
The InChIKey is PKSCOZVMZGPAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-3-4-5-6-7-12(17)11-10-16(9-8-13)15-14-11/h2,10H,1,3-9,13H2.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one?
1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one has a molecular weight of 236.32 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one is sourced from PubChem (CID 107010906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).