2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide

C28H24N6O4 — CID 135991787

About 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide

2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide (PubChem CID 135991787) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide
• PubChem CID: 135991787
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide
• SMILES: Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccc(-c4cncnc4)c3)c(O)cc2O)n[nH]c1=O
• InChI: InChI=1S/C28H24N6O4/c1-17-6-3-4-9-23(17)34-26(31-32-28(34)38)21-11-22(25(36)12-24(21)35)27(37)33(2)15-18-7-5-8-19(10-18)20-13-29-16-30-14-20/h3-14,16,35-36H,15H2,1-2H3,(H,32,38)
• InChIKey: SDNKGQPPBAMUNF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 137.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide?

The IUPAC name of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide (CID 135991787) is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide.

What is the SMILES notation for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide?

The canonical SMILES for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccc(-c4cncnc4)c3)c(O)cc2O)n[nH]c1=O.

What is the InChIKey of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide?

The InChIKey is SDNKGQPPBAMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c1-17-6-3-4-9-23(17)34-26(31-32-28(34)38)21-11-22(25(36)12-24(21)35)27(37)33(2)15-18-7-5-8-19(10-18)20-13-29-16-30-14-20/h3-14,16,35-36H,15H2,1-2H3,(H,32,38).

What are the key properties of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide?

2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide has a molecular weight of 508.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyrimidin-5-ylphenyl)methyl]benzamide is sourced from PubChem (CID 135991787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).