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

C20H25N5O4S2 — CID 16516850

IUPAC2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc12
InChIInChI=1S/C20H25N5O4S2/c1-3-4-10-24-17(27)14-7-5-6-8-15(14)25-18(24)22-23-19(25)30-12-16(26)21-20(2)9-11-31(28,29)13-20/h5-8H,3-4,9-13H2,1-2H3,(H,21,26)
InChIKeyUPEAJGHOKNOAPH-UHFFFAOYSA-N
MW463.59 g/mol
LogP1.63
Rot. Bonds7

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16516850) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID16516850
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc12
InChIInChI=1S/C20H25N5O4S2/c1-3-4-10-24-17(27)14-7-5-6-8-15(14)25-18(24)22-23-19(25)30-12-16(26)21-20(2)9-11-31(28,29)13-20/h5-8H,3-4,9-13H2,1-2H3,(H,21,26)
InChIKeyUPEAJGHOKNOAPH-UHFFFAOYSA-N
XLogP1.63
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide with MolForge

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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-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329623
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
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-(5-chloro-2-methylphenyl)acetamide
CID 16516994
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
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-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 9377367

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-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 16516850) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC3(C)CCS(=O)(=O)C3)nnc12.
What is the InChIKey of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is UPEAJGHOKNOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c1-3-4-10-24-17(27)14-7-5-6-8-15(14)25-18(24)22-23-19(25)30-12-16(26)21-20(2)9-11-31(28,29)13-20/h5-8H,3-4,9-13H2,1-2H3,(H,21,26).
What are the key properties of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 463.59 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16516850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).