ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine

C13H19I2N7O — CID 162283932

IUPACethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine
SMILESCC.CCc1cc2nnc(C)n2nc1OCc1ncn[nH]1.II
InChIInChI=1S/C11H13N7O.C2H6.I2/c1-3-8-4-10-16-14-7(2)18(10)17-11(8)19-5-9-12-6-13-15-9;2*1-2/h4,6H,3,5H2,1-2H3,(H,12,13,15);1-2H3;
InChIKeyWUKXDNBHAGWKJG-UHFFFAOYSA-N
MW543.15 g/mol
LogP3.49
Rot. Bonds4

About ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine

ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine (PubChem CID 162283932) has the molecular formula C13H19I2N7O and a molecular weight of 543.15 g/mol. Its IUPAC name is ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine.

Molecular Properties

Compound Nameethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine
PubChem CID162283932
Molecular FormulaC13H19I2N7O
Molecular Weight543.15 g/mol
Exact Mass542.97
IUPAC Nameethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine
SMILESCC.CCc1cc2nnc(C)n2nc1OCc1ncn[nH]1.II
InChIInChI=1S/C11H13N7O.C2H6.I2/c1-3-8-4-10-16-14-7(2)18(10)17-11(8)19-5-9-12-6-13-15-9;2*1-2/h4,6H,3,5H2,1-2H3,(H,12,13,15);1-2H3;
InChIKeyWUKXDNBHAGWKJG-UHFFFAOYSA-N
XLogP3.49
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine?
The IUPAC name of ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine (CID 162283932) is ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine.
What is the SMILES notation for ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine?
The canonical SMILES for ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine is CC.CCc1cc2nnc(C)n2nc1OCc1ncn[nH]1.II.
What is the InChIKey of ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine?
The InChIKey is WUKXDNBHAGWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O.C2H6.I2/c1-3-8-4-10-16-14-7(2)18(10)17-11(8)19-5-9-12-6-13-15-9;2*1-2/h4,6H,3,5H2,1-2H3,(H,12,13,15);1-2H3;.
What are the key properties of ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine?
ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine has a molecular weight of 543.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethyl-3-methyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine;molecular iodine is sourced from PubChem (CID 162283932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).