[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol

C17H21N5OS — CID 176502386

IUPAC[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol
SMILESCCc1cc(N2CCC(C(O)c3cccs3)CC2)c2nncn2n1
InChIInChI=1S/C17H21N5OS/c1-2-13-10-14(17-19-18-11-22(17)20-13)21-7-5-12(6-8-21)16(23)15-4-3-9-24-15/h3-4,9-12,16,23H,2,5-8H2,1H3
InChIKeyGKBXDWUHJJMZBI-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.70
Rot. Bonds4

About [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol

[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol (PubChem CID 176502386) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol
PubChem CID176502386
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol
SMILESCCc1cc(N2CCC(C(O)c3cccs3)CC2)c2nncn2n1
InChIInChI=1S/C17H21N5OS/c1-2-13-10-14(17-19-18-11-22(17)20-13)21-7-5-12(6-8-21)16(23)15-4-3-9-24-15/h3-4,9-12,16,23H,2,5-8H2,1H3
InChIKeyGKBXDWUHJJMZBI-UHFFFAOYSA-N
XLogP2.70
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol?
The IUPAC name of [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol (CID 176502386) is [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol.
What is the SMILES notation for [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol?
The canonical SMILES for [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol is CCc1cc(N2CCC(C(O)c3cccs3)CC2)c2nncn2n1.
What is the InChIKey of [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol?
The InChIKey is GKBXDWUHJJMZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-2-13-10-14(17-19-18-11-22(17)20-13)21-7-5-12(6-8-21)16(23)15-4-3-9-24-15/h3-4,9-12,16,23H,2,5-8H2,1H3.
What are the key properties of [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol?
[1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol has a molecular weight of 343.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-thiophen-2-ylmethanol is sourced from PubChem (CID 176502386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).