6-(1,2,4-triazol-1-yl)nonan-4-one

C11H19N3O — CID 151358898

IUPAC6-(1,2,4-triazol-1-yl)nonan-4-one
SMILESCCCC(=O)CC(CCC)n1cncn1
InChIInChI=1S/C11H19N3O/c1-3-5-10(7-11(15)6-4-2)14-9-12-8-13-14/h8-10H,3-7H2,1-2H3
InChIKeyOOBAFJJBZDRYHC-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.38
Rot. Bonds7

About 6-(1,2,4-triazol-1-yl)nonan-4-one

6-(1,2,4-triazol-1-yl)nonan-4-one (PubChem CID 151358898) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)nonan-4-one.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)nonan-4-one
PubChem CID151358898
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name6-(1,2,4-triazol-1-yl)nonan-4-one
SMILESCCCC(=O)CC(CCC)n1cncn1
InChIInChI=1S/C11H19N3O/c1-3-5-10(7-11(15)6-4-2)14-9-12-8-13-14/h8-10H,3-7H2,1-2H3
InChIKeyOOBAFJJBZDRYHC-UHFFFAOYSA-N
XLogP2.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-1-yl)nonan-4-one?
The IUPAC name of 6-(1,2,4-triazol-1-yl)nonan-4-one (CID 151358898) is 6-(1,2,4-triazol-1-yl)nonan-4-one.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)nonan-4-one?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)nonan-4-one is CCCC(=O)CC(CCC)n1cncn1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)nonan-4-one?
The InChIKey is OOBAFJJBZDRYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-5-10(7-11(15)6-4-2)14-9-12-8-13-14/h8-10H,3-7H2,1-2H3.
What are the key properties of 6-(1,2,4-triazol-1-yl)nonan-4-one?
6-(1,2,4-triazol-1-yl)nonan-4-one has a molecular weight of 209.29 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)nonan-4-one is sourced from PubChem (CID 151358898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).