6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H17FN4O2S — CID 16652605

IUPAC6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C(CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3)c1ccccc1
InChIInChI=1S/C23H17FN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2
InChIKeyQZWYTXCMJSKNOK-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.15
Rot. Bonds5

About 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652605) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652605
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C(CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3)c1ccccc1
InChIInChI=1S/C23H17FN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2
InChIKeyQZWYTXCMJSKNOK-UHFFFAOYSA-N
XLogP4.15
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one 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 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652605) is 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C(CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3)c1ccccc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QZWYTXCMJSKNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c24-17-8-6-14(7-9-17)16-10-19-18(20(29)11-16)12-28-22(25-19)26-23(27-28)31-13-21(30)15-4-2-1-3-5-15/h1-9,12,16H,10-11,13H2.
What are the key properties of 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 432.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-phenacylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).