[2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate

C27H28N6O5 — CID 140522268

About [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (PubChem CID 140522268) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• PubChem CID: 140522268
• Molecular Formula: C27H28N6O5
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.21
• IUPAC Name: [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(C)cc(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C27H28N6O5/c1-15-11-17(13-19(12-15)36-3)24(30-18-9-10-20(25(28)29)23(14-18)38-16(2)34)26-31-27(35)33(32-26)21-7-5-6-8-22(21)37-4/h5-14,24,30H,1-4H3,(H3,28,29)(H,31,32,35)
• InChIKey: MHSRZGJGJDHBDH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 157.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate (CID 140522268) is [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2cc(C)cc(OC)c2)c2nn(-c3ccccc3OC)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

The InChIKey is MHSRZGJGJDHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-15-11-17(13-19(12-15)36-3)24(30-18-9-10-20(25(28)29)23(14-18)38-16(2)34)26-31-27(35)33(32-26)21-7-5-6-8-22(21)37-4/h5-14,24,30H,1-4H3,(H3,28,29)(H,31,32,35).

What are the key properties of [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate has a molecular weight of 516.56 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(3-methoxy-5-methylphenyl)-[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).