3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole

C16H13N5O2S2 — CID 118711392

IUPAC3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4ccsn4)n3n2)c1
InChIInChI=1S/C16H13N5O2S2/c1-22-10-3-4-12(23-2)13(9-10)25-15-6-5-14-17-18-16(21(14)19-15)11-7-8-24-20-11/h3-9H,1-2H3
InChIKeyDRAQCIFUQZUNID-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.42
Rot. Bonds5

About 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole

3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole (PubChem CID 118711392) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole
PubChem CID118711392
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC Name3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4ccsn4)n3n2)c1
InChIInChI=1S/C16H13N5O2S2/c1-22-10-3-4-12(23-2)13(9-10)25-15-6-5-14-17-18-16(21(14)19-15)11-7-8-24-20-11/h3-9H,1-2H3
InChIKeyDRAQCIFUQZUNID-UHFFFAOYSA-N
XLogP3.42
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole?
The IUPAC name of 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole (CID 118711392) is 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole.
What is the SMILES notation for 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole?
The canonical SMILES for 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole is COc1ccc(OC)c(Sc2ccc3nnc(-c4ccsn4)n3n2)c1.
What is the InChIKey of 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole?
The InChIKey is DRAQCIFUQZUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-22-10-3-4-12(23-2)13(9-10)25-15-6-5-14-17-18-16(21(14)19-15)11-7-8-24-20-11/h3-9H,1-2H3.
What are the key properties of 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole?
3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole has a molecular weight of 371.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-dimethoxyphenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-thiazole is sourced from PubChem (CID 118711392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).