1-(1,2,4-triazol-1-yl)hex-5-en-3-one

C8H11N3O — CID 70383185

IUPAC1-(1,2,4-triazol-1-yl)hex-5-en-3-one
SMILESC=CCC(=O)CCn1cncn1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)4-5-11-7-9-6-10-11/h2,6-7H,1,3-5H2
InChIKeyQNIBCLJBILLWTA-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.81
Rot. Bonds5

About 1-(1,2,4-triazol-1-yl)hex-5-en-3-one

1-(1,2,4-triazol-1-yl)hex-5-en-3-one (PubChem CID 70383185) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)hex-5-en-3-one.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)hex-5-en-3-one
PubChem CID70383185
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-(1,2,4-triazol-1-yl)hex-5-en-3-one
SMILESC=CCC(=O)CCn1cncn1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)4-5-11-7-9-6-10-11/h2,6-7H,1,3-5H2
InChIKeyQNIBCLJBILLWTA-UHFFFAOYSA-N
XLogP0.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The IUPAC name of 1-(1,2,4-triazol-1-yl)hex-5-en-3-one (CID 70383185) is 1-(1,2,4-triazol-1-yl)hex-5-en-3-one.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)hex-5-en-3-one is C=CCC(=O)CCn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The InChIKey is QNIBCLJBILLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-8(12)4-5-11-7-9-6-10-11/h2,6-7H,1,3-5H2.
What are the key properties of 1-(1,2,4-triazol-1-yl)hex-5-en-3-one?
1-(1,2,4-triazol-1-yl)hex-5-en-3-one has a molecular weight of 165.20 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)hex-5-en-3-one is sourced from PubChem (CID 70383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).