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

C21H21N5O2S — CID 40574524

IUPAC2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12
InChIInChI=1S/C21H21N5O2S/c1-13(2)22-18(27)12-29-21-24-23-20-25(16-10-6-4-8-14(16)3)19(28)15-9-5-7-11-17(15)26(20)21/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyKMMTWIIEKVZHBR-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.96
Rot. Bonds5

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

2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 40574524) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID40574524
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12
InChIInChI=1S/C21H21N5O2S/c1-13(2)22-18(27)12-29-21-24-23-20-25(16-10-6-4-8-14(16)3)19(28)15-9-5-7-11-17(15)26(20)21/h4-11,13H,12H2,1-3H3,(H,22,27)
InChIKeyKMMTWIIEKVZHBR-UHFFFAOYSA-N
XLogP2.96
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46669177
N-(2-methylbutan-2-yl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 27939977
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29312344
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29312351
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
N-(3-ethylphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29338370
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 24501173

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide (CID 40574524) is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide is Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC(C)C)nnc12.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is KMMTWIIEKVZHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13(2)22-18(27)12-29-21-24-23-20-25(16-10-6-4-8-14(16)3)19(28)15-9-5-7-11-17(15)26(20)21/h4-11,13H,12H2,1-3H3,(H,22,27).
What are the key properties of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 407.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40574524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).