2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C13H11BrF5N5O3 — CID 154928542

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928542) has the molecular formula C13H11BrF5N5O3 and a molecular weight of 460.16 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928542
• Molecular Formula: C13H11BrF5N5O3
• Molecular Weight: 460.16 g/mol
• Exact Mass: 459.00
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: NCC(Cn1ncn(-c2cccc(Br)n2)c1=O)=C(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C11H10BrF2N5O.C2HF3O2/c12-8-2-1-3-9(17-8)18-6-16-19(11(18)20)5-7(4-15)10(13)14;3-2(4,5)1(6)7/h1-3,6H,4-5,15H2;(H,6,7)
• InChIKey: LDFLKOAFMGLJOR-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 116.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.16
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928542) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is NCC(Cn1ncn(-c2cccc(Br)n2)c1=O)=C(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is LDFLKOAFMGLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N5O.C2HF3O2/c12-8-2-1-3-9(17-8)18-6-16-19(11(18)20)5-7(4-15)10(13)14;3-2(4,5)1(6)7/h1-3,6H,4-5,15H2;(H,6,7).

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).