7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one

C15H19N3O — CID 24950681

IUPAC7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C15H19N3O/c19-14(15-16-12-17-18-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,16,17,18)
InChIKeyQGFMPQSHPGJYBF-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.18
Rot. Bonds8

About 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one

7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one (PubChem CID 24950681) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one
PubChem CID24950681
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C15H19N3O/c19-14(15-16-12-17-18-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,16,17,18)
InChIKeyQGFMPQSHPGJYBF-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-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 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one (CID 24950681) is 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
The InChIKey is QGFMPQSHPGJYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c19-14(15-16-12-17-18-15)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,16,17,18).
What are the key properties of 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one?
7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one has a molecular weight of 257.34 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(1H-1,2,4-triazol-5-yl)heptan-1-one is sourced from PubChem (CID 24950681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).