4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

C21H16F2N4O2S — CID 19493284

About 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19493284) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 19493284
• Molecular Formula: C21H16F2N4O2S
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.10
• IUPAC Name: 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cc(COc2cccc(F)c2)cs1
• InChI: InChI=1S/C21H16F2N4O2S/c22-16-6-4-14(5-7-16)10-27-13-24-21(26-27)25-20(28)19-8-15(12-30-19)11-29-18-3-1-2-17(23)9-18/h1-9,12-13H,10-11H2,(H,25,26,28)
• InChIKey: DSNCDXKPAUPHPY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19493284) is 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cc(COc2cccc(F)c2)cs1.

What is the InChIKey of 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

The InChIKey is DSNCDXKPAUPHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-16-6-4-14(5-7-16)10-27-13-24-21(26-27)25-20(28)19-8-15(12-30-19)11-29-18-3-1-2-17(23)9-18/h1-9,12-13H,10-11H2,(H,25,26,28).

What are the key properties of 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?

4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19493284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).