3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide

C19H16ClN5O2S — CID 17066379

About 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide

3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide (PubChem CID 17066379) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide
• PubChem CID: 17066379
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide
• SMILES: COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C19H16ClN5O2S/c1-10-4-5-12(8-14(10)20)17(26)21-15-9-13(6-7-16(15)27-3)18-24-25-11(2)22-23-19(25)28-18/h4-9H,1-3H3,(H,21,26)
• InChIKey: QFOBEGUUGPUEMJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide (CID 17066379) is 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide is COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(C)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide?

The InChIKey is QFOBEGUUGPUEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-10-4-5-12(8-14(10)20)17(26)21-15-9-13(6-7-16(15)27-3)18-24-25-11(2)22-23-19(25)28-18/h4-9H,1-3H3,(H,21,26).

What are the key properties of 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide?

3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide has a molecular weight of 413.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 17066379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).