N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C21H19Cl2N5O2S — CID 50769014

IUPACN-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3ccc(C)cc3Cl)nnc12
InChIInChI=1S/C21H19Cl2N5O2S/c1-3-8-27-19(30)14-6-5-13(22)10-17(14)28-20(27)25-26-21(28)31-11-18(29)24-16-7-4-12(2)9-15(16)23/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,29)
InChIKeyKVDXZGOYSAPQSE-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.80
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 50769014) has the molecular formula C21H19Cl2N5O2S and a molecular weight of 476.39 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID50769014
Molecular FormulaC21H19Cl2N5O2S
Molecular Weight476.39 g/mol
Exact Mass475.06
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3ccc(C)cc3Cl)nnc12
InChIInChI=1S/C21H19Cl2N5O2S/c1-3-8-27-19(30)14-6-5-13(22)10-17(14)28-20(27)25-26-21(28)31-11-18(29)24-16-7-4-12(2)9-15(16)23/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,29)
InChIKeyKVDXZGOYSAPQSE-UHFFFAOYSA-N
XLogP4.80
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 50768996
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-(5-chloro-2-methylphenyl)acetamide
CID 16516994
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
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-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 92888190
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50768846
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 50769014) is N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3ccc(C)cc3Cl)nnc12.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is KVDXZGOYSAPQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2S/c1-3-8-27-19(30)14-6-5-13(22)10-17(14)28-20(27)25-26-21(28)31-11-18(29)24-16-7-4-12(2)9-15(16)23/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 476.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 50769014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).