3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C24H24N4O5 — CID 42647289

IUPAC3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIInChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1
InChIKeyHQUIEUONYYTHEW-QGZVFWFLSA-N
MW448.48 g/mol
LogP3.65
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 42647289) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID42647289
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIInChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1
InChIKeyHQUIEUONYYTHEW-QGZVFWFLSA-N
XLogP3.65
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 42647289) is 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HQUIEUONYYTHEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 448.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 42647289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).