5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one

C12H12N8O2S — CID 66828197

IUPAC5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCO)c2nc(N)n3nc(-c4nccs4)nc3c21
InChIInChI=1S/C12H12N8O2S/c1-18-6-8(19(3-4-21)12(18)22)16-11(13)20-9(6)15-7(17-20)10-14-2-5-23-10/h2,5,21H,3-4H2,1H3,(H2,13,16)
InChIKeyORETYOQIYKLEPS-UHFFFAOYSA-N
MW332.35 g/mol
LogP-0.52
Rot. Bonds3

About 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 66828197) has the molecular formula C12H12N8O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID66828197
Molecular FormulaC12H12N8O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCO)c2nc(N)n3nc(-c4nccs4)nc3c21
InChIInChI=1S/C12H12N8O2S/c1-18-6-8(19(3-4-21)12(18)22)16-11(13)20-9(6)15-7(17-20)10-14-2-5-23-10/h2,5,21H,3-4H2,1H3,(H2,13,16)
InChIKeyORETYOQIYKLEPS-UHFFFAOYSA-N
XLogP-0.52
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3,6-Bis(1,3-thiazol-2-yldiazenyl)pyrazolo[1,5-a]pyrimidine-2,5,7-triamine
CID 136738261
5-Amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56943874
N'-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
CID 66824896
N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
CID 123427831
5-Amino-1-methyl-3-[2-(4-methyl-3,6,8,9-tetrahydropyrido[4,3-b]azepin-7-yl)ethyl]-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
CID 144350500

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one (CID 66828197) is 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCO)c2nc(N)n3nc(-c4nccs4)nc3c21.
What is the InChIKey of 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is ORETYOQIYKLEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O2S/c1-18-6-8(19(3-4-21)12(18)22)16-11(13)20-9(6)15-7(17-20)10-14-2-5-23-10/h2,5,21H,3-4H2,1H3,(H2,13,16).
What are the key properties of 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 332.35 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-hydroxyethyl)-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 66828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).