2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate

C8H9N5O2 — CID 28946697

IUPAC2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate
SMILESCc1nnc2ccc([NH2+]CC(=O)[O-])nn12
InChIInChI=1S/C8H9N5O2/c1-5-10-11-7-3-2-6(12-13(5)7)9-4-8(14)15/h2-3H,4H2,1H3,(H,9,12)(H,14,15)
InChIKeyNPPHDKAKVLGDMH-UHFFFAOYSA-N
MW207.19 g/mol
LogP-2.62
Rot. Bonds3

About 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate

2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate (PubChem CID 28946697) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate
PubChem CID28946697
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate
SMILESCc1nnc2ccc([NH2+]CC(=O)[O-])nn12
InChIInChI=1S/C8H9N5O2/c1-5-10-11-7-3-2-6(12-13(5)7)9-4-8(14)15/h2-3H,4H2,1H3,(H,9,12)(H,14,15)
InChIKeyNPPHDKAKVLGDMH-UHFFFAOYSA-N
XLogP-2.62
TPSA99.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate?
The IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate (CID 28946697) is 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate.
What is the SMILES notation for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate?
The canonical SMILES for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate is Cc1nnc2ccc([NH2+]CC(=O)[O-])nn12.
What is the InChIKey of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate?
The InChIKey is NPPHDKAKVLGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c1-5-10-11-7-3-2-6(12-13(5)7)9-4-8(14)15/h2-3H,4H2,1H3,(H,9,12)(H,14,15).
What are the key properties of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate?
2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate has a molecular weight of 207.19 g/mol, XLogP of -2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azaniumyl]acetate is sourced from PubChem (CID 28946697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).