4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one

C23H27ClN10OS2 — CID 158911788

IUPAC4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)nc(SC)nc12
InChIInChI=1S/C15H18N6OS.C8H9ClN4S/c1-4-11-8-17-21-13(11)18-15(23-3)19-14(21)16-7-10-5-6-12(22)20(2)9-10;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9/h5-6,8-9H,4,7H2,1-3H3,(H,16,18,19);4H,3H2,1-2H3
InChIKeyJGSXMNRRROZSQQ-UHFFFAOYSA-N
MW559.13 g/mol
LogP3.78
Rot. Bonds7

About 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one

4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one (PubChem CID 158911788) has the molecular formula C23H27ClN10OS2 and a molecular weight of 559.13 g/mol. Its IUPAC name is 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
PubChem CID158911788
Molecular FormulaC23H27ClN10OS2
Molecular Weight559.13 g/mol
Exact Mass558.15
IUPAC Name4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)nc(SC)nc12
InChIInChI=1S/C15H18N6OS.C8H9ClN4S/c1-4-11-8-17-21-13(11)18-15(23-3)19-14(21)16-7-10-5-6-12(22)20(2)9-10;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9/h5-6,8-9H,4,7H2,1-3H3,(H,16,18,19);4H,3H2,1-2H3
InChIKeyJGSXMNRRROZSQQ-UHFFFAOYSA-N
XLogP3.78
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one (CID 158911788) is 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one is CCc1cnn2c(Cl)nc(SC)nc12.CCc1cnn2c(NCc3ccc(=O)n(C)c3)nc(SC)nc12.
What is the InChIKey of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The InChIKey is JGSXMNRRROZSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS.C8H9ClN4S/c1-4-11-8-17-21-13(11)18-15(23-3)19-14(21)16-7-10-5-6-12(22)20(2)9-10;1-3-5-4-10-13-6(5)11-8(14-2)12-7(13)9/h5-6,8-9H,4,7H2,1-3H3,(H,16,18,19);4H,3H2,1-2H3.
What are the key properties of 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one has a molecular weight of 559.13 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine;5-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 158911788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).