2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one

C7H11FN4O — CID 146200285

IUPAC2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(F)c1=O
InChIInChI=1S/C7H11FN4O/c1-2-6(3-9)4-12-7(13)11(8)5-10-12/h2,5H,3-4,9H2,1H3/b6-2+
InChIKeyMFHFGGUZYJRDOJ-QHHAFSJGSA-N
MW186.19 g/mol
LogP-0.32
Rot. Bonds3

About 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one (PubChem CID 146200285) has the molecular formula C7H11FN4O and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
PubChem CID146200285
Molecular FormulaC7H11FN4O
Molecular Weight186.19 g/mol
Exact Mass186.09
IUPAC Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(F)c1=O
InChIInChI=1S/C7H11FN4O/c1-2-6(3-9)4-12-7(13)11(8)5-10-12/h2,5H,3-4,9H2,1H3/b6-2+
InChIKeyMFHFGGUZYJRDOJ-QHHAFSJGSA-N
XLogP-0.32
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 139517244
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 153444121
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 153444130
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 169323714
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 174134275
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 174134277
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 175953487
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 161197337
2-[2-(Aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 103072853
2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 139574754
2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 146200261
2-[(E)-2-(aminomethyl)but-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 146200265

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one (CID 146200285) is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one is C/C=C(\CN)Cn1ncn(F)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one?
The InChIKey is MFHFGGUZYJRDOJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H11FN4O/c1-2-6(3-9)4-12-7(13)11(8)5-10-12/h2,5H,3-4,9H2,1H3/b6-2+.
What are the key properties of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one has a molecular weight of 186.19 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one is sourced from PubChem (CID 146200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).