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

C9H15FN4O — CID 153444121

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C9H15FN4O/c1-2-3-13-7-12-14(9(13)15)6-8(4-10)5-11/h4,7H,2-3,5-6,11H2,1H3/b8-4+
InChIKeyVBIQSRLUSAMUBS-XBXARRHUSA-N
MW214.24 g/mol
LogP0.27
Rot. Bonds5

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one (PubChem CID 153444121) has the molecular formula C9H15FN4O and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
PubChem CID153444121
Molecular FormulaC9H15FN4O
Molecular Weight214.24 g/mol
Exact Mass214.12
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C9H15FN4O/c1-2-3-13-7-12-14(9(13)15)6-8(4-10)5-11/h4,7H,2-3,5-6,11H2,1H3/b8-4+
InChIKeyVBIQSRLUSAMUBS-XBXARRHUSA-N
XLogP0.27
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-cyclopentyl-1,2,4-triazol-3-one
CID 139517263
2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
CID 146200285
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 153444130
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 154597433
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 154597453
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
CID 154993706
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one (CID 153444121) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one is CCCn1cnn(C/C(=C/F)CN)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one?
The InChIKey is VBIQSRLUSAMUBS-XBXARRHUSA-N. The full InChI is InChI=1S/C9H15FN4O/c1-2-3-13-7-12-14(9(13)15)6-8(4-10)5-11/h4,7H,2-3,5-6,11H2,1H3/b8-4+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one has a molecular weight of 214.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 153444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).