1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione

C23H15N3O3 — CID 102285133

IUPAC1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(Cn1cc(-c3ccccc3)nn1)c2O
InChIInChI=1S/C23H15N3O3/c27-21-15(12-26-13-19(24-25-26)14-6-2-1-3-7-14)10-11-18-20(21)23(29)17-9-5-4-8-16(17)22(18)28/h1-11,13,27H,12H2
InChIKeyYAOPUWSMRCBGAK-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.47
Rot. Bonds3

About 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione

1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione (PubChem CID 102285133) has the molecular formula C23H15N3O3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione
PubChem CID102285133
Molecular FormulaC23H15N3O3
Molecular Weight381.39 g/mol
Exact Mass381.11
IUPAC Name1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc(Cn1cc(-c3ccccc3)nn1)c2O
InChIInChI=1S/C23H15N3O3/c27-21-15(12-26-13-19(24-25-26)14-6-2-1-3-7-14)10-11-18-20(21)23(29)17-9-5-4-8-16(17)22(18)28/h1-11,13,27H,12H2
InChIKeyYAOPUWSMRCBGAK-UHFFFAOYSA-N
XLogP3.47
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione (CID 102285133) is 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1ccc(Cn1cc(-c3ccccc3)nn1)c2O.
What is the InChIKey of 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione?
The InChIKey is YAOPUWSMRCBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3/c27-21-15(12-26-13-19(24-25-26)14-6-2-1-3-7-14)10-11-18-20(21)23(29)17-9-5-4-8-16(17)22(18)28/h1-11,13,27H,12H2.
What are the key properties of 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione?
1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione has a molecular weight of 381.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 102285133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).