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

C18H14ClN5OS — CID 4040795

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

4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 4040795) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 4040795
• Molecular Formula: C18H14ClN5OS
• Molecular Weight: 383.86 g/mol
• Exact Mass: 383.06
• IUPAC Name: 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• SMILES: Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C18H14ClN5OS/c1-10-9-13(17-23-24-11(2)21-22-18(24)26-17)5-8-15(10)20-16(25)12-3-6-14(19)7-4-12/h3-9H,1-2H3,(H,20,25)
• InChIKey: BWIGKGOFUQXZNP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.86
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 4040795) is 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccc(Cl)cc1.

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

The InChIKey is BWIGKGOFUQXZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-10-9-13(17-23-24-11(2)21-22-18(24)26-17)5-8-15(10)20-16(25)12-3-6-14(19)7-4-12/h3-9H,1-2H3,(H,20,25).

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

4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 383.86 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 4040795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).