3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H22N4O2S — CID 127027618

About 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127027618) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

• Compound Name: 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 127027618
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: COc1ccc(C2=Nn3c(nnc3C(C)c3ccc4cc(OC)ccc4c3)SC2)cc1
• InChI: InChI=1S/C24H22N4O2S/c1-15(17-4-5-19-13-21(30-3)11-8-18(19)12-17)23-25-26-24-28(23)27-22(14-31-24)16-6-9-20(29-2)10-7-16/h4-13,15H,14H2,1-3H3
• InChIKey: JPRUQVAIDBDRTR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127027618) is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

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

The canonical SMILES for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3C(C)c3ccc4cc(OC)ccc4c3)SC2)cc1.

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

The InChIKey is JPRUQVAIDBDRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15(17-4-5-19-13-21(30-3)11-8-18(19)12-17)23-25-26-24-28(23)27-22(14-31-24)16-6-9-20(29-2)10-7-16/h4-13,15H,14H2,1-3H3.

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

3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 430.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127027618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).