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

C24H22N4OS — CID 127027617

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

3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127027617) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• PubChem CID: 127027617
• Molecular Formula: C24H22N4OS
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.15
• IUPAC Name: 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• SMILES: COc1ccc2cc(C(C)c3nnc4n3N=C(c3ccc(C)cc3)CS4)ccc2c1
• InChI: InChI=1S/C24H22N4OS/c1-15-4-6-17(7-5-15)22-14-30-24-26-25-23(28(24)27-22)16(2)18-8-9-20-13-21(29-3)11-10-19(20)12-18/h4-13,16H,14H2,1-3H3
• InChIKey: UCCKULMKWDKIRY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 52.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127027617) is 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc2cc(C(C)c3nnc4n3N=C(c3ccc(C)cc3)CS4)ccc2c1.

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

The InChIKey is UCCKULMKWDKIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-15-4-6-17(7-5-15)22-14-30-24-26-25-23(28(24)27-22)16(2)18-8-9-20-13-21(29-3)11-10-19(20)12-18/h4-13,16H,14H2,1-3H3.

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

3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 414.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-methoxynaphthalen-2-yl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127027617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).