1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

C11H9N3O2 — CID 71814480

IUPAC1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O2/c15-9(8-4-2-1-3-5-8)6-10(16)11-12-7-13-14-11/h1-5,7H,6H2,(H,12,13,14)
InChIKeyHCIMBXXXMGPICV-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.26
Rot. Bonds4

About 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 71814480) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID71814480
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O2/c15-9(8-4-2-1-3-5-8)6-10(16)11-12-7-13-14-11/h1-5,7H,6H2,(H,12,13,14)
InChIKeyHCIMBXXXMGPICV-UHFFFAOYSA-N
XLogP1.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 71814480) is 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is HCIMBXXXMGPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-9(8-4-2-1-3-5-8)6-10(16)11-12-7-13-14-11/h1-5,7H,6H2,(H,12,13,14).
What are the key properties of 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 215.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).