5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

C21H19FN6O2S — CID 59481251

About 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 59481251) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 59481251
• Molecular Formula: C21H19FN6O2S
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.13
• IUPAC Name: 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
• SMILES: Cc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)cc2C)cn1
• InChI: InChI=1S/C21H19FN6O2S/c1-13-7-18(31-19(13)20(29)25-10-17-9-23-14(2)8-24-17)27-12-26-28(21(27)30)11-15-3-5-16(22)6-4-15/h3-9,12H,10-11H2,1-2H3,(H,25,29)
• InChIKey: JFQSNENHCQLEMS-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (CID 59481251) is 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is Cc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)cc2C)cn1.

What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?

The InChIKey is JFQSNENHCQLEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-13-7-18(31-19(13)20(29)25-10-17-9-23-14(2)8-24-17)27-12-26-28(21(27)30)11-15-3-5-16(22)6-4-15/h3-9,12H,10-11H2,1-2H3,(H,25,29).

What are the key properties of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?

5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59481251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).