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

C16H27FN4O — CID 147449789

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCC2)c1=O
InChIInChI=1S/C16H27FN4O/c17-10-14(11-18)12-21-16(22)20(13-19-21)15-8-6-4-2-1-3-5-7-9-15/h10,13,15H,1-9,11-12,18H2/b14-10+
InChIKeyOQDYEOBOPCTMLC-GXDHUFHOSA-N
MW310.42 g/mol
LogP2.92
Rot. Bonds4

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one (PubChem CID 147449789) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one
PubChem CID147449789
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCC2)c1=O
InChIInChI=1S/C16H27FN4O/c17-10-14(11-18)12-21-16(22)20(13-19-21)15-8-6-4-2-1-3-5-7-9-15/h10,13,15H,1-9,11-12,18H2/b14-10+
InChIKeyOQDYEOBOPCTMLC-GXDHUFHOSA-N
XLogP2.92
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.92
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-cyclodecyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one (CID 147449789) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCCCCCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one?
The InChIKey is OQDYEOBOPCTMLC-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H27FN4O/c17-10-14(11-18)12-21-16(22)20(13-19-21)15-8-6-4-2-1-3-5-7-9-15/h10,13,15H,1-9,11-12,18H2/b14-10+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclodecyl-1,2,4-triazol-3-one has a molecular weight of 310.42 g/mol, XLogP of 2.92, 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-cyclodecyl-1,2,4-triazol-3-one is sourced from PubChem (CID 147449789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).