2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide

C18H22N6O3S — CID 7262867

IUPAC2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12
InChIInChI=1S/C18H22N6O3S/c1-11(2)8-9-23-15(26)12-6-4-5-7-13(12)24-17(23)21-22-18(24)28-10-14(25)20-16(27)19-3/h4-7,11H,8-10H2,1-3H3,(H2,19,20,25,27)
InChIKeyWJRPSAZKDSIMDT-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.64
Rot. Bonds6

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

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (PubChem CID 7262867) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
PubChem CID7262867
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12
InChIInChI=1S/C18H22N6O3S/c1-11(2)8-9-23-15(26)12-6-4-5-7-13(12)24-17(23)21-22-18(24)28-10-14(25)20-16(27)19-3/h4-7,11H,8-10H2,1-3H3,(H2,19,20,25,27)
InChIKeyWJRPSAZKDSIMDT-UHFFFAOYSA-N
XLogP1.64
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517549
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517530
N-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46608228
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (CID 7262867) is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The InChIKey is WJRPSAZKDSIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-11(2)8-9-23-15(26)12-6-4-5-7-13(12)24-17(23)21-22-18(24)28-10-14(25)20-16(27)19-3/h4-7,11H,8-10H2,1-3H3,(H2,19,20,25,27).
What are the key properties of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide has a molecular weight of 402.48 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 7262867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).