1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one

C11H7N3O — CID 141083827

IUPAC1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H7N3O/c1-2-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h1,3-8H
InChIKeyFWCLFIPPMYWFCH-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.08
Rot. Bonds2

About 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one

1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one (PubChem CID 141083827) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one
PubChem CID141083827
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C11H7N3O/c1-2-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h1,3-8H
InChIKeyFWCLFIPPMYWFCH-UHFFFAOYSA-N
XLogP1.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one (CID 141083827) is 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one is C#CC(=O)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one?
The InChIKey is FWCLFIPPMYWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c1-2-11(15)9-3-5-10(6-4-9)14-8-7-12-13-14/h1,3-8H.
What are the key properties of 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one?
1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one has a molecular weight of 197.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 141083827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).