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

C25H26N8O6 — CID 140522181

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

[2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate (PubChem CID 140522181) has the molecular formula C25H26N8O6 and a molecular weight of 534.53 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate
• PubChem CID: 140522181
• Molecular Formula: C25H26N8O6
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.20
• IUPAC Name: [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(OC)c(OC)c(OC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C25H26N8O6/c1-13(34)39-17-12-15(7-8-16(17)23(26)27)29-21(14-10-18(36-2)22(38-4)19(11-14)37-3)24-30-25(35)33(32-24)20-6-5-9-28-31-20/h5-12,21,29H,1-4H3,(H3,26,27)(H,30,32,35)
• InChIKey: GYEYTSIDTZPWPT-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 192.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate (CID 140522181) is [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate.

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

The canonical SMILES for [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2cc(OC)c(OC)c(OC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is GYEYTSIDTZPWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O6/c1-13(34)39-17-12-15(7-8-16(17)23(26)27)29-21(14-10-18(36-2)22(38-4)19(11-14)37-3)24-30-25(35)33(32-24)20-6-5-9-28-31-20/h5-12,21,29H,1-4H3,(H3,26,27)(H,30,32,35).

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

[2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate has a molecular weight of 534.53 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).