2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one

C11H11BrFN5O — CID 139510670

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C11H11BrFN5O/c12-9-2-1-3-10(16-9)17-7-15-18(11(17)19)6-8(4-13)5-14/h1-4,7H,5-6,14H2/b8-4+
InChIKeyLYSKIQZSHQMLGO-XBXARRHUSA-N
MW328.15 g/mol
LogP1.00
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one (PubChem CID 139510670) has the molecular formula C11H11BrFN5O and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
PubChem CID139510670
Molecular FormulaC11H11BrFN5O
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C11H11BrFN5O/c12-9-2-1-3-10(16-9)17-7-15-18(11(17)19)6-8(4-13)5-14/h1-4,7H,5-6,14H2/b8-4+
InChIKeyLYSKIQZSHQMLGO-XBXARRHUSA-N
XLogP1.00
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one (CID 139510670) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2cccc(Br)n2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one?
The InChIKey is LYSKIQZSHQMLGO-XBXARRHUSA-N. The full InChI is InChI=1S/C11H11BrFN5O/c12-9-2-1-3-10(16-9)17-7-15-18(11(17)19)6-8(4-13)5-14/h1-4,7H,5-6,14H2/b8-4+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one has a molecular weight of 328.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 139510670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).