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

C13H13N5 — CID 55154565

IUPAC2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESCc1ccc2nnc(-c3cccc(N)c3C)n2n1
InChIInChI=1S/C13H13N5/c1-8-6-7-12-15-16-13(18(12)17-8)10-4-3-5-11(14)9(10)2/h3-7H,14H2,1-2H3
InChIKeyIYEXPKFOKXKJFA-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.99
Rot. Bonds1

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

2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (PubChem CID 55154565) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
PubChem CID55154565
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESCc1ccc2nnc(-c3cccc(N)c3C)n2n1
InChIInChI=1S/C13H13N5/c1-8-6-7-12-15-16-13(18(12)17-8)10-4-3-5-11(14)9(10)2/h3-7H,14H2,1-2H3
InChIKeyIYEXPKFOKXKJFA-UHFFFAOYSA-N
XLogP1.99
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The IUPAC name of 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (CID 55154565) is 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.
What is the SMILES notation for 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The canonical SMILES for 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is Cc1ccc2nnc(-c3cccc(N)c3C)n2n1.
What is the InChIKey of 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The InChIKey is IYEXPKFOKXKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-8-6-7-12-15-16-13(18(12)17-8)10-4-3-5-11(14)9(10)2/h3-7H,14H2,1-2H3.
What are the key properties of 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline has a molecular weight of 239.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is sourced from PubChem (CID 55154565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).