3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid

C9H11N5O2 — CID 120963927

IUPAC3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid
SMILESCc1nc2ccc(NCCC(=O)O)nn2n1
InChIInChI=1S/C9H11N5O2/c1-6-11-8-3-2-7(13-14(8)12-6)10-5-4-9(15)16/h2-3H,4-5H2,1H3,(H,10,13)(H,15,16)
InChIKeyPFPORLXOBIGTPS-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.32
Rot. Bonds4

About 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid

3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid (PubChem CID 120963927) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid
PubChem CID120963927
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid
SMILESCc1nc2ccc(NCCC(=O)O)nn2n1
InChIInChI=1S/C9H11N5O2/c1-6-11-8-3-2-7(13-14(8)12-6)10-5-4-9(15)16/h2-3H,4-5H2,1H3,(H,10,13)(H,15,16)
InChIKeyPFPORLXOBIGTPS-UHFFFAOYSA-N
XLogP0.32
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid (CID 120963927) is 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid is Cc1nc2ccc(NCCC(=O)O)nn2n1.
What is the InChIKey of 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid?
The InChIKey is PFPORLXOBIGTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-6-11-8-3-2-7(13-14(8)12-6)10-5-4-9(15)16/h2-3H,4-5H2,1H3,(H,10,13)(H,15,16).
What are the key properties of 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid?
3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid has a molecular weight of 221.22 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]propanoic acid is sourced from PubChem (CID 120963927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).