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

C26H31N5O2S — CID 2088627

IUPAC2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CSCC(=O)Nc3ccc(C(C)C)cc3)nnc12
InChIInChI=1S/C26H31N5O2S/c1-17(2)13-14-30-25(33)21-7-5-6-8-22(21)31-23(28-29-26(30)31)15-34-16-24(32)27-20-11-9-19(10-12-20)18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,27,32)
InChIKeyYELDEXCVNZSQEW-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.09
Rot. Bonds9

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

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2088627) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2088627
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CSCC(=O)Nc3ccc(C(C)C)cc3)nnc12
InChIInChI=1S/C26H31N5O2S/c1-17(2)13-14-30-25(33)21-7-5-6-8-22(21)31-23(28-29-26(30)31)15-34-16-24(32)27-20-11-9-19(10-12-20)18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,27,32)
InChIKeyYELDEXCVNZSQEW-UHFFFAOYSA-N
XLogP5.09
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
N-(4-ethoxyphenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517549
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46295730
N-(2,5-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517511
N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881166
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7262867
N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
CID 36562613
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2088627) is 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)CCn1c(=O)c2ccccc2n2c(CSCC(=O)Nc3ccc(C(C)C)cc3)nnc12.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is YELDEXCVNZSQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17(2)13-14-30-25(33)21-7-5-6-8-22(21)31-23(28-29-26(30)31)15-34-16-24(32)27-20-11-9-19(10-12-20)18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,27,32).
What are the key properties of 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 477.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2088627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).