3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C10H12N6O — CID 135702818

IUPAC3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(C)nnc2c2[nH]cnc21
InChIInChI=1S/C10H12N6O/c1-3-4-15-8-7(11-5-12-8)9-14-13-6(2)16(9)10(15)17/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyFBUQQSWOYLMYDX-UHFFFAOYSA-N
MW232.25 g/mol
LogP0.49
Rot. Bonds2

About 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135702818) has the molecular formula C10H12N6O and a molecular weight of 232.25 g/mol. Its IUPAC name is 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135702818
Molecular FormulaC10H12N6O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(C)nnc2c2[nH]cnc21
InChIInChI=1S/C10H12N6O/c1-3-4-15-8-7(11-5-12-8)9-14-13-6(2)16(9)10(15)17/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyFBUQQSWOYLMYDX-UHFFFAOYSA-N
XLogP0.49
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135702818) is 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(C)nnc2c2[nH]cnc21.
What is the InChIKey of 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is FBUQQSWOYLMYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O/c1-3-4-15-8-7(11-5-12-8)9-14-13-6(2)16(9)10(15)17/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 232.25 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135702818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).