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

C11H17FN4O — CID 139517263

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCC2)c1=O
InChIInChI=1S/C11H17FN4O/c12-5-9(6-13)7-16-11(17)15(8-14-16)10-3-1-2-4-10/h5,8,10H,1-4,6-7,13H2/b9-5+
InChIKeyCBJOTWUVAKPAMB-WEVVVXLNSA-N
MW240.28 g/mol
LogP0.97
Rot. Bonds4

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one (PubChem CID 139517263) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one
PubChem CID139517263
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCC2)c1=O
InChIInChI=1S/C11H17FN4O/c12-5-9(6-13)7-16-11(17)15(8-14-16)10-3-1-2-4-10/h5,8,10H,1-4,6-7,13H2/b9-5+
InChIKeyCBJOTWUVAKPAMB-WEVVVXLNSA-N
XLogP0.97
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one
CID 139574755
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloheptyl-1,2,4-triazol-3-one
CID 139575202
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one
CID 139575235
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cycloundecyl-1,2,4-triazol-3-one
CID 139575375
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one
CID 147449789
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-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
CID 154993706
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-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane
CID 162192822
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane
CID 162258510

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one (CID 139517263) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one?
The InChIKey is CBJOTWUVAKPAMB-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H17FN4O/c12-5-9(6-13)7-16-11(17)15(8-14-16)10-3-1-2-4-10/h5,8,10H,1-4,6-7,13H2/b9-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one has a molecular weight of 240.28 g/mol, XLogP of 0.97, 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-cyclopentyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139517263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).