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

C16H20N6S — CID 53189684

IUPAC3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12
InChIInChI=1S/C16H20N6S/c1-2-15-18-19-16-10-13(11-17-22(15)16)21-7-5-20(6-8-21)12-14-4-3-9-23-14/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyWWZDYLORZHCSAY-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.07
Rot. Bonds4

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

3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189684) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189684
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12
InChIInChI=1S/C16H20N6S/c1-2-15-18-19-16-10-13(11-17-22(15)16)21-7-5-20(6-8-21)12-14-4-3-9-23-14/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyWWZDYLORZHCSAY-UHFFFAOYSA-N
XLogP2.07
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189684) is 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nnc2cc(N3CCN(Cc4cccs4)CC3)cnn12.
What is the InChIKey of 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WWZDYLORZHCSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-2-15-18-19-16-10-13(11-17-22(15)16)21-7-5-20(6-8-21)12-14-4-3-9-23-14/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 328.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).