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

C16H20N6OS — CID 23569271

IUPAC1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one
SMILESCCc1cnn2c(NCc3ccn(CC)c(=O)c3)nc(SC)nc12
InChIInChI=1S/C16H20N6OS/c1-4-12-10-18-22-14(12)19-16(24-3)20-15(22)17-9-11-6-7-21(5-2)13(23)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,19,20)
InChIKeyQCNSVUXKDRERCU-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.20
Rot. Bonds6

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

1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one (PubChem CID 23569271) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one
PubChem CID23569271
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one
SMILESCCc1cnn2c(NCc3ccn(CC)c(=O)c3)nc(SC)nc12
InChIInChI=1S/C16H20N6OS/c1-4-12-10-18-22-14(12)19-16(24-3)20-15(22)17-9-11-6-7-21(5-2)13(23)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,19,20)
InChIKeyQCNSVUXKDRERCU-UHFFFAOYSA-N
XLogP2.20
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one?
The IUPAC name of 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one (CID 23569271) is 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one is CCc1cnn2c(NCc3ccn(CC)c(=O)c3)nc(SC)nc12.
What is the InChIKey of 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one?
The InChIKey is QCNSVUXKDRERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-4-12-10-18-22-14(12)19-16(24-3)20-15(22)17-9-11-6-7-21(5-2)13(23)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,19,20).
What are the key properties of 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one?
1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one has a molecular weight of 344.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[(8-ethyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]pyridin-2-one is sourced from PubChem (CID 23569271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).