6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

C10H16N6O — CID 135516639

IUPAC6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCCCCCCc1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C10H16N6O/c1-2-3-4-5-6-7-13-14-8-9(17)12-10(11)15-16(7)8/h2-6H2,1H3,(H3,11,12,15,17)
InChIKeyNYPDMNRMXHXLLF-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.52
Rot. Bonds5

About 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 135516639) has the molecular formula C10H16N6O and a molecular weight of 236.28 g/mol. Its IUPAC name is 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID135516639
Molecular FormulaC10H16N6O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCCCCCCc1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C10H16N6O/c1-2-3-4-5-6-7-13-14-8-9(17)12-10(11)15-16(7)8/h2-6H2,1H3,(H3,11,12,15,17)
InChIKeyNYPDMNRMXHXLLF-UHFFFAOYSA-N
XLogP0.52
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 135516639) is 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is CCCCCCc1nnc2c(=O)[nH]c(N)nn12.
What is the InChIKey of 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is NYPDMNRMXHXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O/c1-2-3-4-5-6-7-13-14-8-9(17)12-10(11)15-16(7)8/h2-6H2,1H3,(H3,11,12,15,17).
What are the key properties of 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 236.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-hexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 135516639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).