methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate

C22H19N5O4S — CID 50843747

IUPACmethyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4)nccn3c2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-14-3-9-17(10-4-14)32-20-19-25-27(22(30)26(19)12-11-23-20)13-18(28)24-16-7-5-15(6-8-16)21(29)31-2/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyGJJHLTNQCQJPFZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate (PubChem CID 50843747) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate
PubChem CID50843747
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Namemethyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4)nccn3c2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-14-3-9-17(10-4-14)32-20-19-25-27(22(30)26(19)12-11-23-20)13-18(28)24-16-7-5-15(6-8-16)21(29)31-2/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyGJJHLTNQCQJPFZ-UHFFFAOYSA-N
XLogP2.78
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate (CID 50843747) is methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4)nccn3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate?
The InChIKey is GJJHLTNQCQJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-14-3-9-17(10-4-14)32-20-19-25-27(22(30)26(19)12-11-23-20)13-18(28)24-16-7-5-15(6-8-16)21(29)31-2/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate has a molecular weight of 449.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[8-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50843747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).