7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one

C14H18N4O — CID 167561665

IUPAC7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1cc(-c2ccccn2)nn1
InChIInChI=1S/C14H18N4O/c1-12(19)7-3-2-6-10-18-11-14(16-17-18)13-8-4-5-9-15-13/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyHXOGJGVLHIWYEA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.49
Rot. Bonds7

About 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one

7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one (PubChem CID 167561665) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
PubChem CID167561665
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
SMILESCC(=O)CCCCCn1cc(-c2ccccn2)nn1
InChIInChI=1S/C14H18N4O/c1-12(19)7-3-2-6-10-18-11-14(16-17-18)13-8-4-5-9-15-13/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyHXOGJGVLHIWYEA-UHFFFAOYSA-N
XLogP2.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-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 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one?
The IUPAC name of 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one (CID 167561665) is 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one?
The canonical SMILES for 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one is CC(=O)CCCCCn1cc(-c2ccccn2)nn1.
What is the InChIKey of 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one?
The InChIKey is HXOGJGVLHIWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-12(19)7-3-2-6-10-18-11-14(16-17-18)13-8-4-5-9-15-13/h4-5,8-9,11H,2-3,6-7,10H2,1H3.
What are the key properties of 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one?
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one is sourced from PubChem (CID 167561665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).