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

C15H25FN4O — CID 139574755

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCC2)c1=O
InChIInChI=1S/C15H25FN4O/c16-9-13(10-17)11-20-15(21)19(12-18-20)14-7-5-3-1-2-4-6-8-14/h9,12,14H,1-8,10-11,17H2/b13-9+
InChIKeyNWUJRQKXGPLJAM-UKTHLTGXSA-N
MW296.39 g/mol
LogP2.53
Rot. Bonds4

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one (PubChem CID 139574755) has the molecular formula C15H25FN4O and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one
PubChem CID139574755
Molecular FormulaC15H25FN4O
Molecular Weight296.39 g/mol
Exact Mass296.20
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCC2)c1=O
InChIInChI=1S/C15H25FN4O/c16-9-13(10-17)11-20-15(21)19(12-18-20)14-7-5-3-1-2-4-6-8-14/h9,12,14H,1-8,10-11,17H2/b13-9+
InChIKeyNWUJRQKXGPLJAM-UKTHLTGXSA-N
XLogP2.53
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.53
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-cyclononyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one (CID 139574755) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCCCCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one?
The InChIKey is NWUJRQKXGPLJAM-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H25FN4O/c16-9-13(10-17)11-20-15(21)19(12-18-20)14-7-5-3-1-2-4-6-8-14/h9,12,14H,1-8,10-11,17H2/b13-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one has a molecular weight of 296.39 g/mol, XLogP of 2.53, 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-cyclononyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139574755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).