3-(1,2,4-triazol-1-yl)heptan-4-one

C9H15N3O — CID 144648811

IUPAC3-(1,2,4-triazol-1-yl)heptan-4-one
SMILESCCCC(=O)C(CC)n1cncn1
InChIInChI=1S/C9H15N3O/c1-3-5-9(13)8(4-2)12-7-10-6-11-12/h6-8H,3-5H2,1-2H3
InChIKeyQSISTLFJMZAGLF-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.60
Rot. Bonds5

About 3-(1,2,4-triazol-1-yl)heptan-4-one

3-(1,2,4-triazol-1-yl)heptan-4-one (PubChem CID 144648811) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)heptan-4-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)heptan-4-one
PubChem CID144648811
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(1,2,4-triazol-1-yl)heptan-4-one
SMILESCCCC(=O)C(CC)n1cncn1
InChIInChI=1S/C9H15N3O/c1-3-5-9(13)8(4-2)12-7-10-6-11-12/h6-8H,3-5H2,1-2H3
InChIKeyQSISTLFJMZAGLF-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)heptan-4-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)heptan-4-one (CID 144648811) is 3-(1,2,4-triazol-1-yl)heptan-4-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)heptan-4-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)heptan-4-one is CCCC(=O)C(CC)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)heptan-4-one?
The InChIKey is QSISTLFJMZAGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-5-9(13)8(4-2)12-7-10-6-11-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)heptan-4-one?
3-(1,2,4-triazol-1-yl)heptan-4-one has a molecular weight of 181.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)heptan-4-one is sourced from PubChem (CID 144648811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).