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

C19H16ClN5O2S — CID 50810972

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

5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 50810972) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
• PubChem CID: 50810972
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nn3c(C)nnc3s2)cc1
• InChI: InChI=1S/C19H16ClN5O2S/c1-11-22-23-19-25(11)24-18(28-19)13-5-3-12(4-6-13)10-21-17(26)15-9-14(20)7-8-16(15)27-2/h3-9H,10H2,1-2H3,(H,21,26)
• InChIKey: GTRCIILGMINDTQ-UHFFFAOYSA-N
• XLogP: 3.75
• 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	413.89
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 50810972) is 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

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

The canonical SMILES for 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is COc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nn3c(C)nnc3s2)cc1.

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

The InChIKey is GTRCIILGMINDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-22-23-19-25(11)24-18(28-19)13-5-3-12(4-6-13)10-21-17(26)15-9-14(20)7-8-16(15)27-2/h3-9H,10H2,1-2H3,(H,21,26).

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

5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 413.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 50810972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).