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

C9H15N3O — CID 67278637

IUPAC5-(1,2,4-triazol-1-yl)heptan-2-one
SMILESCCC(CCC(C)=O)n1cncn1
InChIInChI=1S/C9H15N3O/c1-3-9(5-4-8(2)13)12-7-10-6-11-12/h6-7,9H,3-5H2,1-2H3
InChIKeyVBLAAESAMSKCOO-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.60
Rot. Bonds5

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

5-(1,2,4-triazol-1-yl)heptan-2-one (PubChem CID 67278637) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-yl)heptan-2-one.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-yl)heptan-2-one
PubChem CID67278637
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(1,2,4-triazol-1-yl)heptan-2-one
SMILESCCC(CCC(C)=O)n1cncn1
InChIInChI=1S/C9H15N3O/c1-3-9(5-4-8(2)13)12-7-10-6-11-12/h6-7,9H,3-5H2,1-2H3
InChIKeyVBLAAESAMSKCOO-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 5-(1,2,4-triazol-1-yl)heptan-2-one?
The IUPAC name of 5-(1,2,4-triazol-1-yl)heptan-2-one (CID 67278637) is 5-(1,2,4-triazol-1-yl)heptan-2-one.
What is the SMILES notation for 5-(1,2,4-triazol-1-yl)heptan-2-one?
The canonical SMILES for 5-(1,2,4-triazol-1-yl)heptan-2-one is CCC(CCC(C)=O)n1cncn1.
What is the InChIKey of 5-(1,2,4-triazol-1-yl)heptan-2-one?
The InChIKey is VBLAAESAMSKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-9(5-4-8(2)13)12-7-10-6-11-12/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 5-(1,2,4-triazol-1-yl)heptan-2-one?
5-(1,2,4-triazol-1-yl)heptan-2-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 5-(1,2,4-triazol-1-yl)heptan-2-one is sourced from PubChem (CID 67278637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).