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

C21H20ClN5O3S — CID 24519211

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H20ClN5O3S/c1-25(11-12-30-15-9-7-14(22)8-10-15)18(28)13-31-21-24-23-20-26(2)19(29)16-5-3-4-6-17(16)27(20)21/h3-10H,11-13H2,1-2H3
InChIKeyIFUQYNUHSXWSBA-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.86
Rot. Bonds7

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

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 24519211) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID24519211
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12
InChIInChI=1S/C21H20ClN5O3S/c1-25(11-12-30-15-9-7-14(22)8-10-15)18(28)13-31-21-24-23-20-26(2)19(29)16-5-3-4-6-17(16)27(20)21/h3-10H,11-13H2,1-2H3
InChIKeyIFUQYNUHSXWSBA-UHFFFAOYSA-N
XLogP2.86
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 27942601
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 55441440
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7685013
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 24501472
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18136969
N-(cyclopenten-1-yl)-N-ethyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27060347
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56509743
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 24519211) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is IFUQYNUHSXWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-25(11-12-30-15-9-7-14(22)8-10-15)18(28)13-31-21-24-23-20-26(2)19(29)16-5-3-4-6-17(16)27(20)21/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 24519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).