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

C4H5N7O — CID 135697269

IUPAC3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESNc1nn2c(N)nnc2c(=O)[nH]1
InChIInChI=1S/C4H5N7O/c5-3-7-2(12)1-8-9-4(6)11(1)10-3/h(H2,6,9)(H3,5,7,10,12)
InChIKeyZXQWNPLIFXUMQL-UHFFFAOYSA-N
MW167.13 g/mol
LogP-2.02
Rot. Bonds

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

3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 135697269) has the molecular formula C4H5N7O and a molecular weight of 167.13 g/mol. Its IUPAC name is 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID135697269
Molecular FormulaC4H5N7O
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESNc1nn2c(N)nnc2c(=O)[nH]1
InChIInChI=1S/C4H5N7O/c5-3-7-2(12)1-8-9-4(6)11(1)10-3/h(H2,6,9)(H3,5,7,10,12)
InChIKeyZXQWNPLIFXUMQL-UHFFFAOYSA-N
XLogP-2.02
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 135697269) is 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is Nc1nn2c(N)nnc2c(=O)[nH]1.
What is the InChIKey of 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is ZXQWNPLIFXUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N7O/c5-3-7-2(12)1-8-9-4(6)11(1)10-3/h(H2,6,9)(H3,5,7,10,12).
What are the key properties of 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 167.13 g/mol, XLogP of -2.02, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 135697269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).