1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H23ClN4O2S — CID 16560475

IUPAC1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)c3ccc(Cl)cc3)nnc12
InChIInChI=1S/C23H23ClN4O2S/c1-14(2)12-13-27-21(30)18-6-4-5-7-19(18)28-22(27)25-26-23(28)31-15(3)20(29)16-8-10-17(24)11-9-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyOKESQZCFPOQNRE-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.11
Rot. Bonds7

About 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16560475) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16560475
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)c3ccc(Cl)cc3)nnc12
InChIInChI=1S/C23H23ClN4O2S/c1-14(2)12-13-27-21(30)18-6-4-5-7-19(18)28-22(27)25-26-23(28)31-15(3)20(29)16-8-10-17(24)11-9-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyOKESQZCFPOQNRE-UHFFFAOYSA-N
XLogP5.11
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16517467
4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7262869
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402
N-(3-chloro-4-cyanophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55421564
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7225066
N-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 55384531

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16560475) is 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)c3ccc(Cl)cc3)nnc12.
What is the InChIKey of 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OKESQZCFPOQNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-14(2)12-13-27-21(30)18-6-4-5-7-19(18)28-22(27)25-26-23(28)31-15(3)20(29)16-8-10-17(24)11-9-16/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 454.98 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16560475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).