N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide

C20H19N5O2S — CID 36562613

IUPACN-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
SMILESCCn1c(=O)c2ccccc2n2c(CSc3ccc(NC(C)=O)cc3)nnc12
InChIInChI=1S/C20H19N5O2S/c1-3-24-19(27)16-6-4-5-7-17(16)25-18(22-23-20(24)25)12-28-15-10-8-14(9-11-15)21-13(2)26/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyMKOCIQNVVMWSDJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.31
Rot. Bonds5

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

N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide (PubChem CID 36562613) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
PubChem CID36562613
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
SMILESCCn1c(=O)c2ccccc2n2c(CSc3ccc(NC(C)=O)cc3)nnc12
InChIInChI=1S/C20H19N5O2S/c1-3-24-19(27)16-6-4-5-7-17(16)25-18(22-23-20(24)25)12-28-15-10-8-14(9-11-15)21-13(2)26/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyMKOCIQNVVMWSDJ-UHFFFAOYSA-N
XLogP3.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide (CID 36562613) is N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide is CCn1c(=O)c2ccccc2n2c(CSc3ccc(NC(C)=O)cc3)nnc12.
What is the InChIKey of N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide?
The InChIKey is MKOCIQNVVMWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-24-19(27)16-6-4-5-7-17(16)25-18(22-23-20(24)25)12-28-15-10-8-14(9-11-15)21-13(2)26/h4-11H,3,12H2,1-2H3,(H,21,26).
What are the key properties of N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide?
N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 36562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).