1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine

C8H9N9 — CID 1316345

IUPAC1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1cc(-n2nc(N)nc2N)n2ncnc2n1
InChIInChI=1S/C8H9N9/c1-4-2-5(16-7(10)14-6(9)15-16)17-8(13-4)11-3-12-17/h2-3H,1H3,(H4,9,10,14,15)
InChIKeyVOLLLKJBQRNVFI-UHFFFAOYSA-N
MW231.22 g/mol
LogP-0.82
Rot. Bonds1

About 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine

1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 1316345) has the molecular formula C8H9N9 and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine
PubChem CID1316345
Molecular FormulaC8H9N9
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1cc(-n2nc(N)nc2N)n2ncnc2n1
InChIInChI=1S/C8H9N9/c1-4-2-5(16-7(10)14-6(9)15-16)17-8(13-4)11-3-12-17/h2-3H,1H3,(H4,9,10,14,15)
InChIKeyVOLLLKJBQRNVFI-UHFFFAOYSA-N
XLogP-0.82
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine (CID 1316345) is 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine is Cc1cc(-n2nc(N)nc2N)n2ncnc2n1.
What is the InChIKey of 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is VOLLLKJBQRNVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N9/c1-4-2-5(16-7(10)14-6(9)15-16)17-8(13-4)11-3-12-17/h2-3H,1H3,(H4,9,10,14,15).
What are the key properties of 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine?
1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 231.22 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 1316345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).