[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

C13H15ClN4O6S — CID 100922864

IUPAC[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)O[C@@H]2O[C@H](c3nnc4ccc(Cl)nn34)[C@H](OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C13H15ClN4O6S/c1-13(2)22-10-8(24-25(3,19)20)9(21-12(10)23-13)11-16-15-7-5-4-6(14)17-18(7)11/h4-5,8-10,12H,1-3H3/t8-,9-,10+,12-/m0/s1
InChIKeyJZZHEUTYVBWSLG-GUDRVLHUSA-N
MW390.81 g/mol
LogP0.67
Rot. Bonds3

About [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (PubChem CID 100922864) has the molecular formula C13H15ClN4O6S and a molecular weight of 390.81 g/mol. Its IUPAC name is [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
PubChem CID100922864
Molecular FormulaC13H15ClN4O6S
Molecular Weight390.81 g/mol
Exact Mass390.04
IUPAC Name[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)O[C@@H]2O[C@H](c3nnc4ccc(Cl)nn34)[C@H](OS(C)(=O)=O)[C@H]2O1
InChIInChI=1S/C13H15ClN4O6S/c1-13(2)22-10-8(24-25(3,19)20)9(21-12(10)23-13)11-16-15-7-5-4-6(14)17-18(7)11/h4-5,8-10,12H,1-3H3/t8-,9-,10+,12-/m0/s1
InChIKeyJZZHEUTYVBWSLG-GUDRVLHUSA-N
XLogP0.67
TPSA114.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate 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 [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The IUPAC name of [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (CID 100922864) is [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.
What is the SMILES notation for [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The canonical SMILES for [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is CC1(C)O[C@@H]2O[C@H](c3nnc4ccc(Cl)nn34)[C@H](OS(C)(=O)=O)[C@H]2O1.
What is the InChIKey of [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The InChIKey is JZZHEUTYVBWSLG-GUDRVLHUSA-N. The full InChI is InChI=1S/C13H15ClN4O6S/c1-13(2)22-10-8(24-25(3,19)20)9(21-12(10)23-13)11-16-15-7-5-4-6(14)17-18(7)11/h4-5,8-10,12H,1-3H3/t8-,9-,10+,12-/m0/s1.
What are the key properties of [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
[(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate has a molecular weight of 390.81 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aR)-5-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is sourced from PubChem (CID 100922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).