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

C20H19N5O2S — CID 5222492

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

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide (PubChem CID 5222492) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide.

Molecular Properties

• Compound Name: N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
• PubChem CID: 5222492
• Molecular Formula: C20H19N5O2S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.13
• IUPAC Name: N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
• SMILES: CCCOc1cccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1
• InChI: InChI=1S/C20H19N5O2S/c1-3-11-27-17-6-4-5-15(12-17)18(26)21-16-9-7-14(8-10-16)19-24-25-13(2)22-23-20(25)28-19/h4-10,12H,3,11H2,1-2H3,(H,21,26)
• InChIKey: HSAWVMAUFXCBOL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide (CID 5222492) is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide.

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

The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1.

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

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

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

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide has a molecular weight of 393.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide is sourced from PubChem (CID 5222492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).