3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H17ClN4O2S — CID 7520520

About 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7520520) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 7520520
• Molecular Formula: C19H17ClN4O2S
• Molecular Weight: 400.89 g/mol
• Exact Mass: 400.08
• IUPAC Name: 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: COc1cccc(C2=Nn3c(COc4ccc(Cl)c(C)c4)nnc3SC2)c1
• InChI: InChI=1S/C19H17ClN4O2S/c1-12-8-15(6-7-16(12)20)26-10-18-21-22-19-24(18)23-17(11-27-19)13-4-3-5-14(9-13)25-2/h3-9H,10-11H2,1-2H3
• InChIKey: OTOLFQCRNKKKQN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.89
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7520520) is 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

What is the SMILES notation for 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The canonical SMILES for 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cccc(C2=Nn3c(COc4ccc(Cl)c(C)c4)nnc3SC2)c1.

What is the InChIKey of 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

The InChIKey is OTOLFQCRNKKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-8-15(6-7-16(12)20)26-10-18-21-22-19-24(18)23-17(11-27-19)13-4-3-5-14(9-13)25-2/h3-9H,10-11H2,1-2H3.

What are the key properties of 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?

3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 400.89 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7520520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).