7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H22N6O2S — CID 127044630

About 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044630) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 127044630
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: COCCC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccc(OC)cc1
• InChI: InChI=1S/C23H22N6O2S/c1-30-13-12-20-21(16-8-10-17(31-2)11-9-16)28-29-22(26-27-23(29)32-20)19-14-18(24-25-19)15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,25)
• InChIKey: PVUJVPZHECDFFI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 90.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The IUPAC name of 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044630) is 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

What is the SMILES notation for 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The canonical SMILES for 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COCCC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccc(OC)cc1.

What is the InChIKey of 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The InChIKey is PVUJVPZHECDFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-30-13-12-20-21(16-8-10-17(31-2)11-9-16)28-29-22(26-27-23(29)32-20)19-14-18(24-25-19)15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,25).

What are the key properties of 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 446.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127044630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).