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

C18H15N3O3 — CID 71814658

IUPAC1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H15N3O3/c22-16(10-17(23)18-19-12-20-21-18)14-7-4-8-15(9-14)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyAIQWEZDFOYFBEI-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.84
Rot. Bonds7

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

1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 71814658) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID71814658
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H15N3O3/c22-16(10-17(23)18-19-12-20-21-18)14-7-4-8-15(9-14)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,20,21)
InChIKeyAIQWEZDFOYFBEI-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 71814658) is 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is AIQWEZDFOYFBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-16(10-17(23)18-19-12-20-21-18)14-7-4-8-15(9-14)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,20,21).
What are the key properties of 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 321.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 71814658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).