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

C26H22FN5O2S — CID 41096430

IUPAC2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(F)cc4)nnc23)c(C)c1
InChIInChI=1S/C26H22FN5O2S/c1-16-7-12-21(17(2)13-16)31-24(34)20-5-3-4-6-22(20)32-25(31)29-30-26(32)35-15-23(33)28-14-18-8-10-19(27)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyLDLWLMVLRHYSNV-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.20
Rot. Bonds6

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

2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 41096430) has the molecular formula C26H22FN5O2S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID41096430
Molecular FormulaC26H22FN5O2S
Molecular Weight487.56 g/mol
Exact Mass487.15
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(F)cc4)nnc23)c(C)c1
InChIInChI=1S/C26H22FN5O2S/c1-16-7-12-21(17(2)13-16)31-24(34)20-5-3-4-6-22(20)32-25(31)29-30-26(32)35-15-23(33)28-14-18-8-10-19(27)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyLDLWLMVLRHYSNV-UHFFFAOYSA-N
XLogP4.20
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60518357
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
butyl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 22829653
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-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42983251
4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308398
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29312351
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
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-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 41096430) is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(F)cc4)nnc23)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LDLWLMVLRHYSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2S/c1-16-7-12-21(17(2)13-16)31-24(34)20-5-3-4-6-22(20)32-25(31)29-30-26(32)35-15-23(33)28-14-18-8-10-19(27)11-9-18/h3-13H,14-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 41096430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).