methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

C18H15FN4O3S — CID 16652604

IUPACmethyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3
InChIInChI=1S/C18H15FN4O3S/c1-26-16(25)9-27-18-21-17-20-14-6-11(10-2-4-12(19)5-3-10)7-15(24)13(14)8-23(17)22-18/h2-5,8,11H,6-7,9H2,1H3
InChIKeyJSCVQMMYJUSXII-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate

methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (PubChem CID 16652604) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
PubChem CID16652604
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Namemethyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3
InChIInChI=1S/C18H15FN4O3S/c1-26-16(25)9-27-18-21-17-20-14-6-11(10-2-4-12(19)5-3-10)7-15(24)13(14)8-23(17)22-18/h2-5,8,11H,6-7,9H2,1H3
InChIKeyJSCVQMMYJUSXII-UHFFFAOYSA-N
XLogP2.44
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

1-{7-Methyl-2-[(2-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 6500352
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 4328979
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 3159876
2-methyl-6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 666897
6-phenyl-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 3161780
2-(methylthio)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3161782
1-[7-Methyl-2-(4-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-ethanone
CID 6485739
3-(4-fluorophenyl)-2-methyl-8-phenyl-8,9-dihydropyrazolo[1,5-a]quinazolin-6(7H)-one
CID 16457436
6-phenyl-2-(trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[5,1-b]quinazolin-8(5H)-one
CID 3161781
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4886445
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
CID 4888861
1-(4,6-dimethylpyrimidin-2-yl)-6-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4970148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate (CID 16652604) is methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3.
What is the InChIKey of methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
The InChIKey is JSCVQMMYJUSXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-26-16(25)9-27-18-21-17-20-14-6-11(10-2-4-12(19)5-3-10)7-15(24)13(14)8-23(17)22-18/h2-5,8,11H,6-7,9H2,1H3.
What are the key properties of methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate?
methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate has a molecular weight of 386.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-fluorophenyl)-8-oxo-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 16652604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).