N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide

C20H19N5O2S — CID 5032045

About N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide

N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide (PubChem CID 5032045) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 5032045
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)c1
• InChI: InChI=1S/C20H19N5O2S/c1-12-5-4-6-16(9-12)27-11-18(26)21-17-8-7-15(10-13(17)2)19-24-25-14(3)22-23-20(25)28-19/h4-10H,11H2,1-3H3,(H,21,26)
• InChIKey: ZBZBXRUTSJVYHR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide (CID 5032045) is N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide?

The canonical SMILES for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)c1.

What is the InChIKey of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide?

The InChIKey is ZBZBXRUTSJVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-5-4-6-16(9-12)27-11-18(26)21-17-8-7-15(10-13(17)2)19-24-25-14(3)22-23-20(25)28-19/h4-10H,11H2,1-3H3,(H,21,26).

What are the key properties of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide?

N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 5032045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).