5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide

C21H17FN4O5 — CID 135567164

About 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide

5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide (PubChem CID 135567164) has the molecular formula C21H17FN4O5 and a molecular weight of 424.39 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide
• PubChem CID: 135567164
• Molecular Formula: C21H17FN4O5
• Molecular Weight: 424.39 g/mol
• Exact Mass: 424.12
• IUPAC Name: 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide
• SMILES: CN(Cc1ccco1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
• InChI: InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)
• InChIKey: PAVRUOXGJYRCJO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 124.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.39
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide?

The IUPAC name of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide (CID 135567164) is 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide.

What is the SMILES notation for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide?

The canonical SMILES for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide is CN(Cc1ccco1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O.

What is the InChIKey of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide?

The InChIKey is PAVRUOXGJYRCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30).

What are the key properties of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide?

5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 424.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 135567164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).