2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

C22H22ClN5O2S — CID 16516994

IUPAC2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc12
InChIInChI=1S/C22H22ClN5O2S/c1-3-4-11-27-20(30)16-7-5-6-8-18(16)28-21(27)25-26-22(28)31-13-19(29)24-17-12-15(23)10-9-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,29)
InChIKeySDBNUQXOBCPBNX-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.54
Rot. Bonds7

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 16516994) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID16516994
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc12
InChIInChI=1S/C22H22ClN5O2S/c1-3-4-11-27-20(30)16-7-5-6-8-18(16)28-21(27)25-26-22(28)31-13-19(29)24-17-12-15(23)10-9-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,29)
InChIKeySDBNUQXOBCPBNX-UHFFFAOYSA-N
XLogP4.54
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493521
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
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-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
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-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 16516994) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc12.
What is the InChIKey of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is SDBNUQXOBCPBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-3-4-11-27-20(30)16-7-5-6-8-18(16)28-21(27)25-26-22(28)31-13-19(29)24-17-12-15(23)10-9-14(17)2/h5-10,12H,3-4,11,13H2,1-2H3,(H,24,29).
What are the key properties of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 455.97 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 16516994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).