3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H18N6S — CID 53189654

IUPAC3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12
InChIInChI=1S/C15H18N6S/c1-12-17-18-15-9-13(10-16-21(12)15)20-6-4-19(5-7-20)11-14-3-2-8-22-14/h2-3,8-10H,4-7,11H2,1H3
InChIKeyZGRGHAKUIZAEBF-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.82
Rot. Bonds3

About 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189654) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189654
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12
InChIInChI=1S/C15H18N6S/c1-12-17-18-15-9-13(10-16-21(12)15)20-6-4-19(5-7-20)11-14-3-2-8-22-14/h2-3,8-10H,4-7,11H2,1H3
InChIKeyZGRGHAKUIZAEBF-UHFFFAOYSA-N
XLogP1.82
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189654) is 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12.
What is the InChIKey of 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZGRGHAKUIZAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-12-17-18-15-9-13(10-16-21(12)15)20-6-4-19(5-7-20)11-14-3-2-8-22-14/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 314.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).