2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one

C12H13BrFN5O — CID 139511112

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one
SMILESCc1cc(-n2cnn(C/C(=C/F)CN)c2=O)ncc1Br
InChIInChI=1S/C12H13BrFN5O/c1-8-2-11(16-5-10(8)13)18-7-17-19(12(18)20)6-9(3-14)4-15/h2-3,5,7H,4,6,15H2,1H3/b9-3+
InChIKeyYLJYSLVYVHGAOC-YCRREMRBSA-N
MW342.17 g/mol
LogP1.31
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one (PubChem CID 139511112) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one
PubChem CID139511112
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one
SMILESCc1cc(-n2cnn(C/C(=C/F)CN)c2=O)ncc1Br
InChIInChI=1S/C12H13BrFN5O/c1-8-2-11(16-5-10(8)13)18-7-17-19(12(18)20)6-9(3-14)4-15/h2-3,5,7H,4,6,15H2,1H3/b9-3+
InChIKeyYLJYSLVYVHGAOC-YCRREMRBSA-N
XLogP1.31
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one (CID 139511112) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one is Cc1cc(-n2cnn(C/C(=C/F)CN)c2=O)ncc1Br.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one?
The InChIKey is YLJYSLVYVHGAOC-YCRREMRBSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c1-8-2-11(16-5-10(8)13)18-7-17-19(12(18)20)6-9(3-14)4-15/h2-3,5,7H,4,6,15H2,1H3/b9-3+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one has a molecular weight of 342.17 g/mol, XLogP of 1.31, 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-(5-bromo-4-methyl-2-pyridinyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 139511112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).