3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid

C29H27FN8O6 — CID 136610229

About 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid

3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid (PubChem CID 136610229) has the molecular formula C29H27FN8O6 and a molecular weight of 602.58 g/mol. Its IUPAC name is 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid
• PubChem CID: 136610229
• Molecular Formula: C29H27FN8O6
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.20
• IUPAC Name: 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid
• SMILES: COc1cc(F)c(C(Nc2ccc(C(N)=NO)cc2)c2nn(-c3ncn(Cc4ccccc4)c3C(=O)O)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C29H27FN8O6/c1-43-21-12-19(20(30)13-22(21)44-2)23(33-18-10-8-17(9-11-18)25(31)36-42)26-34-29(41)38(35-26)27-24(28(39)40)37(15-32-27)14-16-6-4-3-5-7-16/h3-13,15,23,33,42H,14H2,1-2H3,(H2,31,36)(H,39,40)(H,34,35,41)
• InChIKey: QLESAAWCKCEMCW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 194.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid?

The IUPAC name of 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid (CID 136610229) is 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid.

What is the SMILES notation for 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid?

The canonical SMILES for 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid is COc1cc(F)c(C(Nc2ccc(C(N)=NO)cc2)c2nn(-c3ncn(Cc4ccccc4)c3C(=O)O)c(=O)[nH]2)cc1OC.

What is the InChIKey of 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid?

The InChIKey is QLESAAWCKCEMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O6/c1-43-21-12-19(20(30)13-22(21)44-2)23(33-18-10-8-17(9-11-18)25(31)36-42)26-34-29(41)38(35-26)27-24(28(39)40)37(15-32-27)14-16-6-4-3-5-7-16/h3-13,15,23,33,42H,14H2,1-2H3,(H2,31,36)(H,39,40)(H,34,35,41).

What are the key properties of 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid?

3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid has a molecular weight of 602.58 g/mol, XLogP of 2.96, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 136610229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).