3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C11H14N8OS — CID 63221574

IUPAC3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nc(N)c3cnn(C)c3n2)n[nH]c1=O
InChIInChI=1S/C11H14N8OS/c1-3-19-10(20)16-17-11(19)21-5-7-14-8(12)6-4-13-18(2)9(6)15-7/h4H,3,5H2,1-2H3,(H,16,20)(H2,12,14,15)
InChIKeyORWKWDRQFYOQNX-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.14
Rot. Bonds4

About 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 63221574) has the molecular formula C11H14N8OS and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID63221574
Molecular FormulaC11H14N8OS
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2nc(N)c3cnn(C)c3n2)n[nH]c1=O
InChIInChI=1S/C11H14N8OS/c1-3-19-10(20)16-17-11(19)21-5-7-14-8(12)6-4-13-18(2)9(6)15-7/h4H,3,5H2,1-2H3,(H,16,20)(H2,12,14,15)
InChIKeyORWKWDRQFYOQNX-UHFFFAOYSA-N
XLogP0.14
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 63221574) is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2nc(N)c3cnn(C)c3n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ORWKWDRQFYOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8OS/c1-3-19-10(20)16-17-11(19)21-5-7-14-8(12)6-4-13-18(2)9(6)15-7/h4H,3,5H2,1-2H3,(H,16,20)(H2,12,14,15).
What are the key properties of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63221574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).