1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

C23H16N4O3S — CID 5058962

IUPAC1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccc(O)c(O)c1
InChIInChI=1S/C23H16N4O3S/c28-18-11-10-15(12-19(18)29)20(30)13-31-23-24-17-9-5-4-8-16(17)22-25-21(26-27(22)23)14-6-2-1-3-7-14/h1-12,28-29H,13H2
InChIKeyUQZSQAVVUYADSW-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.33
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (PubChem CID 5058962) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
PubChem CID5058962
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccc(O)c(O)c1
InChIInChI=1S/C23H16N4O3S/c28-18-11-10-15(12-19(18)29)20(30)13-31-23-24-17-9-5-4-8-16(17)22-25-21(26-27(22)23)14-6-2-1-3-7-14/h1-12,28-29H,13H2
InChIKeyUQZSQAVVUYADSW-UHFFFAOYSA-N
XLogP4.33
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (CID 5058962) is 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The InChIKey is UQZSQAVVUYADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c28-18-11-10-15(12-19(18)29)20(30)13-31-23-24-17-9-5-4-8-16(17)22-25-21(26-27(22)23)14-6-2-1-3-7-14/h1-12,28-29H,13H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone has a molecular weight of 428.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 5058962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).