8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C20H11N3O3 — CID 52915402

IUPAC8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(-n3cc(-c4ccccc4)nn3)c3cccc1c23
InChIInChI=1S/C20H11N3O3/c24-19-14-8-4-7-13-17(10-9-15(18(13)14)20(25)26-19)23-11-16(21-22-23)12-5-2-1-3-6-12/h1-11H
InChIKeyARAYJLSZQXZWSI-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.40
Rot. Bonds2

About 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 52915402) has the molecular formula C20H11N3O3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID52915402
Molecular FormulaC20H11N3O3
Molecular Weight341.33 g/mol
Exact Mass341.08
IUPAC Name8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(-n3cc(-c4ccccc4)nn3)c3cccc1c23
InChIInChI=1S/C20H11N3O3/c24-19-14-8-4-7-13-17(10-9-15(18(13)14)20(25)26-19)23-11-16(21-22-23)12-5-2-1-3-6-12/h1-11H
InChIKeyARAYJLSZQXZWSI-UHFFFAOYSA-N
XLogP3.40
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
8-(5-phenyl-1,3-oxazol-2-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3101909
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
CID 11673879
4-(1-naphthalen-1-yltriazol-4-yl)phenol
CID 52947273
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one
CID 177154827
1-(2,5-dibromophenyl)-4-phenyltriazole
CID 141406964
5-phenyl-10-[2-[4-[3-[1-[2-(10-phenylphenazin-5-yl)phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]phenazine
CID 118303670
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-dimethylsilyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 14122170
[4-(4-phenyltriazol-1-yl)phenyl]borane
CID 143877764
10-[4-(1-phenyltriazol-4-yl)phenyl]phenoxazine
CID 118281982

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 52915402) is 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(-n3cc(-c4ccccc4)nn3)c3cccc1c23.
What is the InChIKey of 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is ARAYJLSZQXZWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3/c24-19-14-8-4-7-13-17(10-9-15(18(13)14)20(25)26-19)23-11-16(21-22-23)12-5-2-1-3-6-12/h1-11H.
What are the key properties of 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 341.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 52915402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).