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

C13H21FN4O — CID 139575202

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCC2)c1=O
InChIInChI=1S/C13H21FN4O/c14-7-11(8-15)9-18-13(19)17(10-16-18)12-5-3-1-2-4-6-12/h7,10,12H,1-6,8-9,15H2/b11-7+
InChIKeyGVTHAWFOCRGSRI-YRNVUSSQSA-N
MW268.34 g/mol
LogP1.75
Rot. Bonds4

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one (PubChem CID 139575202) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one
PubChem CID139575202
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCC2)c1=O
InChIInChI=1S/C13H21FN4O/c14-7-11(8-15)9-18-13(19)17(10-16-18)12-5-3-1-2-4-6-12/h7,10,12H,1-6,8-9,15H2/b11-7+
InChIKeyGVTHAWFOCRGSRI-YRNVUSSQSA-N
XLogP1.75
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one (CID 139575202) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one?
The InChIKey is GVTHAWFOCRGSRI-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H21FN4O/c14-7-11(8-15)9-18-13(19)17(10-16-18)12-5-3-1-2-4-6-12/h7,10,12H,1-6,8-9,15H2/b11-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 1.75, 4 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-cycloheptyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).