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

C9H14N6O — CID 135412666

IUPAC6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCCCCCc1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C9H14N6O/c1-2-3-4-5-6-12-13-7-8(16)11-9(10)14-15(6)7/h2-5H2,1H3,(H3,10,11,14,16)
InChIKeyBVSKUCPXZRNCEP-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.13
Rot. Bonds4

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

6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 135412666) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID135412666
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCCCCCc1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C9H14N6O/c1-2-3-4-5-6-12-13-7-8(16)11-9(10)14-15(6)7/h2-5H2,1H3,(H3,10,11,14,16)
InChIKeyBVSKUCPXZRNCEP-UHFFFAOYSA-N
XLogP0.13
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.13
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-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 135412666) is 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is CCCCCc1nnc2c(=O)[nH]c(N)nn12.
What is the InChIKey of 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is BVSKUCPXZRNCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-2-3-4-5-6-12-13-7-8(16)11-9(10)14-15(6)7/h2-5H2,1H3,(H3,10,11,14,16).
What are the key properties of 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 222.25 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-pentyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 135412666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).