3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C25H26N4O3 — CID 70256798

IUPAC3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(-c2nnc3ccc(-c4ccc(C)c(C[C@H]5CCOC5)c4)nn23)c1
InChIInChI=1S/C25H26N4O3/c1-16-4-5-18(13-19(16)12-17-10-11-32-15-17)22-7-9-24-26-27-25(29(24)28-22)21-14-20(30-2)6-8-23(21)31-3/h4-9,13-14,17H,10-12,15H2,1-3H3/t17-/m1/s1
InChIKeyBJJIHRHAWVPPKW-QGZVFWFLSA-N
MW430.51 g/mol
LogP4.36
Rot. Bonds6

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

3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 70256798) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID70256798
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(-c2nnc3ccc(-c4ccc(C)c(C[C@H]5CCOC5)c4)nn23)c1
InChIInChI=1S/C25H26N4O3/c1-16-4-5-18(13-19(16)12-17-10-11-32-15-17)22-7-9-24-26-27-25(29(24)28-22)21-14-20(30-2)6-8-23(21)31-3/h4-9,13-14,17H,10-12,15H2,1-3H3/t17-/m1/s1
InChIKeyBJJIHRHAWVPPKW-QGZVFWFLSA-N
XLogP4.36
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 70256798) is 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(C)c(C[C@H]5CCOC5)c4)nn23)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BJJIHRHAWVPPKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-4-5-18(13-19(16)12-17-10-11-32-15-17)22-7-9-24-26-27-25(29(24)28-22)21-14-20(30-2)6-8-23(21)31-3/h4-9,13-14,17H,10-12,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 430.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-6-[4-methyl-3-[[(3S)-oxolan-3-yl]methyl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 70256798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).