N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C21H20FN5O2S — CID 46295730

IUPACN-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12
InChIInChI=1S/C21H20FN5O2S/c1-13(2)11-26-19(29)16-5-3-4-6-17(16)27-20(26)24-25-21(27)30-12-18(28)23-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,28)
InChIKeyHYBZLEWCAJLRBD-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.57
Rot. Bonds6

About N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 46295730) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID46295730
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC NameN-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12
InChIInChI=1S/C21H20FN5O2S/c1-13(2)11-26-19(29)16-5-3-4-6-17(16)27-20(26)24-25-21(27)30-12-18(28)23-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,28)
InChIKeyHYBZLEWCAJLRBD-UHFFFAOYSA-N
XLogP3.57
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517549
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50837105
4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
CID 16516016

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 46295730) is N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is HYBZLEWCAJLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-13(2)11-26-19(29)16-5-3-4-6-17(16)27-20(26)24-25-21(27)30-12-18(28)23-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,28).
What are the key properties of N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 425.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 46295730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).