3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane

C19H26N4S — CID 91162969

IUPAC3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC.c1ccc(Cc2nnc3ccc(SC4CC4)nn23)cc1
InChIInChI=1S/C15H14N4S.2C2H6/c1-2-4-11(5-3-1)10-14-17-16-13-8-9-15(18-19(13)14)20-12-6-7-12;2*1-2/h1-5,8-9,12H,6-7,10H2;2*1-2H3
InChIKeyUQJBGECMPUXOJS-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.02
Rot. Bonds4

About 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane

3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane (PubChem CID 91162969) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane.

Molecular Properties

Compound Name3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane
PubChem CID91162969
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC.c1ccc(Cc2nnc3ccc(SC4CC4)nn23)cc1
InChIInChI=1S/C15H14N4S.2C2H6/c1-2-4-11(5-3-1)10-14-17-16-13-8-9-15(18-19(13)14)20-12-6-7-12;2*1-2/h1-5,8-9,12H,6-7,10H2;2*1-2H3
InChIKeyUQJBGECMPUXOJS-UHFFFAOYSA-N
XLogP5.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The IUPAC name of 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane (CID 91162969) is 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane.
What is the SMILES notation for 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The canonical SMILES for 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane is CC.CC.c1ccc(Cc2nnc3ccc(SC4CC4)nn23)cc1.
What is the InChIKey of 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The InChIKey is UQJBGECMPUXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S.2C2H6/c1-2-4-11(5-3-1)10-14-17-16-13-8-9-15(18-19(13)14)20-12-6-7-12;2*1-2/h1-5,8-9,12H,6-7,10H2;2*1-2H3.
What are the key properties of 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane has a molecular weight of 342.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane is sourced from PubChem (CID 91162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).