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

C27H25N5O2S — CID 46669177

IUPAC2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C(C)C)c3)nnc12
InChIInChI=1S/C27H25N5O2S/c1-17(2)19-10-8-11-20(15-19)28-24(33)16-35-27-30-29-26-31(22-13-6-4-9-18(22)3)25(34)21-12-5-7-14-23(21)32(26)27/h4-15,17H,16H2,1-3H3,(H,28,33)
InChIKeyBMLHIJBCXJKWPJ-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.20
Rot. Bonds6

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

2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 46669177) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID46669177
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C(C)C)c3)nnc12
InChIInChI=1S/C27H25N5O2S/c1-17(2)19-10-8-11-20(15-19)28-24(33)16-35-27-30-29-26-31(22-13-6-4-9-18(22)3)25(34)21-12-5-7-14-23(21)32(26)27/h4-15,17H,16H2,1-3H3,(H,28,33)
InChIKeyBMLHIJBCXJKWPJ-UHFFFAOYSA-N
XLogP5.20
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 41123337
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-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
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
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
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-(3-sulfamoylphenyl)acetamide
CID 4025974

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-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 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) is 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C(C)C)c3)nnc12.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is BMLHIJBCXJKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17(2)19-10-8-11-20(15-19)28-24(33)16-35-27-30-29-26-31(22-13-6-4-9-18(22)3)25(34)21-12-5-7-14-23(21)32(26)27/h4-15,17H,16H2,1-3H3,(H,28,33).
What are the key properties of 2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 483.60 g/mol, XLogP of 5.20, 6 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-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).