2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane

C11H22F2N4O — CID 159321268

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane
SMILESC.CC.CCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C8H12F2N4O.C2H6.CH4/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10;1-2;/h5H,2-4,11H2,1H3;1-2H3;1H4
InChIKeyLDUIIMDSYBCRJL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.84
Rot. Bonds4

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane (PubChem CID 159321268) has the molecular formula C11H22F2N4O and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane
PubChem CID159321268
Molecular FormulaC11H22F2N4O
Molecular Weight264.32 g/mol
Exact Mass264.18
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane
SMILESC.CC.CCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C8H12F2N4O.C2H6.CH4/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10;1-2;/h5H,2-4,11H2,1H3;1-2H3;1H4
InChIKeyLDUIIMDSYBCRJL-UHFFFAOYSA-N
XLogP1.84
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane with MolForge

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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-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-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-[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
CID 161197337
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 176045960
2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 146200261
2-[(E)-2-(aminomethyl)but-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 146200265

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane (CID 159321268) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane is C.CC.CCn1cnn(CC(CN)=C(F)F)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane?
The InChIKey is LDUIIMDSYBCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O.C2H6.CH4/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10;1-2;/h5H,2-4,11H2,1H3;1-2H3;1H4.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane has a molecular weight of 264.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane is sourced from PubChem (CID 159321268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).