N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C22H16FN5OS — CID 25146786

About N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 25146786) has the molecular formula C22H16FN5OS and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• PubChem CID: 25146786
• Molecular Formula: C22H16FN5OS
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.11
• IUPAC Name: N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• SMILES: Fc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
• InChI: InChI=1S/C22H16FN5OS/c23-17-8-10-18(11-9-17)24-21-27-28-20(25-26-22(28)30-21)14-29-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
• InChIKey: BNQHPEOBDFTZPG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 64.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?

The IUPAC name of N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 25146786) is N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?

The canonical SMILES for N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Fc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1.

What is the InChIKey of N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?

The InChIKey is BNQHPEOBDFTZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS/c23-17-8-10-18(11-9-17)24-21-27-28-20(25-26-22(28)30-21)14-29-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27).

What are the key properties of N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?

N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 417.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 25146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).