1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H21BrF3N7O4 — CID 127038144

About 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127038144) has the molecular formula C17H21BrF3N7O4 and a molecular weight of 524.30 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 127038144
• Molecular Formula: C17H21BrF3N7O4
• Molecular Weight: 524.30 g/mol
• Exact Mass: 523.08
• IUPAC Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(Cn2cc(C(=O)NCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20BrN7O2.C2HF3O2/c1-25-13-4-3-10(7-11(13)16)8-23-9-12(21-22-23)14(24)19-5-2-6-20-15(17)18;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,24)(H4,17,18,20);(H,6,7)
• InChIKey: KYQGZBRXWNVDNW-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 170.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127038144) is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2cc(C(=O)NCCCN=C(N)N)nn2)cc1Br.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KYQGZBRXWNVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN7O2.C2HF3O2/c1-25-13-4-3-10(7-11(13)16)8-23-9-12(21-22-23)14(24)19-5-2-6-20-15(17)18;3-2(4,5)1(6)7/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,24)(H4,17,18,20);(H,6,7).

What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.30 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127038144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).