1-(2H-benzotriazol-4-yl)octan-1-one

C14H19N3O — CID 141420128

IUPAC1-(2H-benzotriazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C14H19N3O/c1-2-3-4-5-6-10-13(18)11-8-7-9-12-14(11)16-17-15-12/h7-9H,2-6,10H2,1H3,(H,15,16,17)
InChIKeyAHOMRINOMKQWQH-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.50
Rot. Bonds7

About 1-(2H-benzotriazol-4-yl)octan-1-one

1-(2H-benzotriazol-4-yl)octan-1-one (PubChem CID 141420128) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(2H-benzotriazol-4-yl)octan-1-one.

Molecular Properties

Compound Name1-(2H-benzotriazol-4-yl)octan-1-one
PubChem CID141420128
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(2H-benzotriazol-4-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C14H19N3O/c1-2-3-4-5-6-10-13(18)11-8-7-9-12-14(11)16-17-15-12/h7-9H,2-6,10H2,1H3,(H,15,16,17)
InChIKeyAHOMRINOMKQWQH-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2H-benzotriazol-4-yl)octan-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

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-4-yl)octan-1-one?
The IUPAC name of 1-(2H-benzotriazol-4-yl)octan-1-one (CID 141420128) is 1-(2H-benzotriazol-4-yl)octan-1-one.
What is the SMILES notation for 1-(2H-benzotriazol-4-yl)octan-1-one?
The canonical SMILES for 1-(2H-benzotriazol-4-yl)octan-1-one is CCCCCCCC(=O)c1cccc2n[nH]nc12.
What is the InChIKey of 1-(2H-benzotriazol-4-yl)octan-1-one?
The InChIKey is AHOMRINOMKQWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-4-5-6-10-13(18)11-8-7-9-12-14(11)16-17-15-12/h7-9H,2-6,10H2,1H3,(H,15,16,17).
What are the key properties of 1-(2H-benzotriazol-4-yl)octan-1-one?
1-(2H-benzotriazol-4-yl)octan-1-one has a molecular weight of 245.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-4-yl)octan-1-one is sourced from PubChem (CID 141420128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).