3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C24H24N4O3 — CID 58256248

IUPAC3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C)cc1-c1nnc2ccc(-c3ccc(C)c(O[C@H]4CCOC4)c3)nn12
InChIInChI=1S/C24H24N4O3/c1-15-4-8-21(29-3)19(12-15)24-26-25-23-9-7-20(27-28(23)24)17-6-5-16(2)22(13-17)31-18-10-11-30-14-18/h4-9,12-13,18H,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyTUQDUOHGOSVFSD-SFHVURJKSA-N
MW416.48 g/mol
LogP4.25
Rot. Bonds5

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

3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 58256248) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID58256248
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(C)cc1-c1nnc2ccc(-c3ccc(C)c(O[C@H]4CCOC4)c3)nn12
InChIInChI=1S/C24H24N4O3/c1-15-4-8-21(29-3)19(12-15)24-26-25-23-9-7-20(27-28(23)24)17-6-5-16(2)22(13-17)31-18-10-11-30-14-18/h4-9,12-13,18H,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyTUQDUOHGOSVFSD-SFHVURJKSA-N
XLogP4.25
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 58256248) is 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(C)cc1-c1nnc2ccc(-c3ccc(C)c(O[C@H]4CCOC4)c3)nn12.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is TUQDUOHGOSVFSD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15-4-8-21(29-3)19(12-15)24-26-25-23-9-7-20(27-28(23)24)17-6-5-16(2)22(13-17)31-18-10-11-30-14-18/h4-9,12-13,18H,10-11,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 416.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-6-[4-methyl-3-[(3S)-oxolan-3-yl]oxyphenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 58256248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).