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

C22H23N5O2S — CID 2115494

IUPAC2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCC(C)C)nnc23)c1
InChIInChI=1S/C22H23N5O2S/c1-14(2)12-23-19(28)13-30-22-25-24-21-26(16-8-6-7-15(3)11-16)20(29)17-9-4-5-10-18(17)27(21)22/h4-11,14H,12-13H2,1-3H3,(H,23,28)
InChIKeyMYUSPMBJXFXACH-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.21
Rot. Bonds6

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

2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2115494) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2115494
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCC(C)C)nnc23)c1
InChIInChI=1S/C22H23N5O2S/c1-14(2)12-23-19(28)13-30-22-25-24-21-26(16-8-6-7-15(3)11-16)20(29)17-9-4-5-10-18(17)27(21)22/h4-11,14H,12-13H2,1-3H3,(H,23,28)
InChIKeyMYUSPMBJXFXACH-UHFFFAOYSA-N
XLogP3.21
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2551317
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
CID 2101844
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2410386
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 2115494) is 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCC(C)C)nnc23)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is MYUSPMBJXFXACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14(2)12-23-19(28)13-30-22-25-24-21-26(16-8-6-7-15(3)11-16)20(29)17-9-4-5-10-18(17)27(21)22/h4-11,14H,12-13H2,1-3H3,(H,23,28).
What are the key properties of 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2115494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).