6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H18N6O2S — CID 118711390

IUPAC6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(Cc4cnn(C)c4)n3n2)c1
InChIInChI=1S/C18H18N6O2S/c1-23-11-12(10-19-23)8-17-21-20-16-6-7-18(22-24(16)17)27-15-9-13(25-2)4-5-14(15)26-3/h4-7,9-11H,8H2,1-3H3
InChIKeyWGZKHHXQWKDFNO-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.62
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118711390) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118711390
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(Cc4cnn(C)c4)n3n2)c1
InChIInChI=1S/C18H18N6O2S/c1-23-11-12(10-19-23)8-17-21-20-16-6-7-18(22-24(16)17)27-15-9-13(25-2)4-5-14(15)26-3/h4-7,9-11H,8H2,1-3H3
InChIKeyWGZKHHXQWKDFNO-UHFFFAOYSA-N
XLogP2.62
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 118711390) is 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(OC)c(Sc2ccc3nnc(Cc4cnn(C)c4)n3n2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WGZKHHXQWKDFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-23-11-12(10-19-23)8-17-21-20-16-6-7-18(22-24(16)17)27-15-9-13(25-2)4-5-14(15)26-3/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 382.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118711390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).