1-(2-phenyltriazol-4-yl)hex-5-yn-1-one

C14H13N3O — CID 105127556

IUPAC1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H13N3O/c1-2-3-5-10-14(18)13-11-15-17(16-13)12-8-6-4-7-9-12/h1,4,6-9,11H,3,5,10H2
InChIKeyWLKMMRHWQARFCS-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.25
Rot. Bonds5

About 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one

1-(2-phenyltriazol-4-yl)hex-5-yn-1-one (PubChem CID 105127556) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
PubChem CID105127556
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H13N3O/c1-2-3-5-10-14(18)13-11-15-17(16-13)12-8-6-4-7-9-12/h1,4,6-9,11H,3,5,10H2
InChIKeyWLKMMRHWQARFCS-UHFFFAOYSA-N
XLogP2.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one?
The IUPAC name of 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one (CID 105127556) is 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one is C#CCCCC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one?
The InChIKey is WLKMMRHWQARFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-2-3-5-10-14(18)13-11-15-17(16-13)12-8-6-4-7-9-12/h1,4,6-9,11H,3,5,10H2.
What are the key properties of 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one?
1-(2-phenyltriazol-4-yl)hex-5-yn-1-one has a molecular weight of 239.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyltriazol-4-yl)hex-5-yn-1-one is sourced from PubChem (CID 105127556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).