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

C20H17Cl2N5O2S — CID 50768996

IUPAC2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12
InChIInChI=1S/C20H17Cl2N5O2S/c1-2-8-26-18(29)15-7-6-13(22)10-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-5-3-4-12(21)9-14/h3-7,9-10H,2,8,11H2,1H3,(H,23,28)
InChIKeyLAYGSJBNWBNSRF-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.49
Rot. Bonds6

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

2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 50768996) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID50768996
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12
InChIInChI=1S/C20H17Cl2N5O2S/c1-2-8-26-18(29)15-7-6-13(22)10-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-5-3-4-12(21)9-14/h3-7,9-10H,2,8,11H2,1H3,(H,23,28)
InChIKeyLAYGSJBNWBNSRF-UHFFFAOYSA-N
XLogP4.49
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50768846
N-(3-ethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 42375449
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
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-[(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-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
8-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298582
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16511803

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (CID 50768996) is 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is CCCn1c(=O)c2ccc(Cl)cc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12.
What is the InChIKey of 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is LAYGSJBNWBNSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c1-2-8-26-18(29)15-7-6-13(22)10-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-5-3-4-12(21)9-14/h3-7,9-10H,2,8,11H2,1H3,(H,23,28).
What are the key properties of 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 462.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 50768996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).