3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H13N5S — CID 39342114

IUPAC3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCCc3cccs3)nn12
InChIInChI=1S/C12H13N5S/c1-9-14-15-12-5-4-11(16-17(9)12)13-7-6-10-3-2-8-18-10/h2-5,8H,6-7H2,1H3,(H,13,16)
InChIKeyAKZIRBLFAZMJLC-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.15
Rot. Bonds4

About 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 39342114) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID39342114
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCCc3cccs3)nn12
InChIInChI=1S/C12H13N5S/c1-9-14-15-12-5-4-11(16-17(9)12)13-7-6-10-3-2-8-18-10/h2-5,8H,6-7H2,1H3,(H,13,16)
InChIKeyAKZIRBLFAZMJLC-UHFFFAOYSA-N
XLogP2.15
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 39342114) is 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nnc2ccc(NCCc3cccs3)nn12.
What is the InChIKey of 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is AKZIRBLFAZMJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-9-14-15-12-5-4-11(16-17(9)12)13-7-6-10-3-2-8-18-10/h2-5,8H,6-7H2,1H3,(H,13,16).
What are the key properties of 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 259.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 39342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).