2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one

C11H18F2N4O — CID 154993706

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
SMILESCCCC(C)n1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C11H18F2N4O/c1-3-4-8(2)16-7-15-17(11(16)18)6-9(5-14)10(12)13/h7-8H,3-6,14H2,1-2H3
InChIKeyYMMUSHOFNCIXNK-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.52
Rot. Bonds6

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one (PubChem CID 154993706) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
PubChem CID154993706
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
SMILESCCCC(C)n1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C11H18F2N4O/c1-3-4-8(2)16-7-15-17(11(16)18)6-9(5-14)10(12)13/h7-8H,3-6,14H2,1-2H3
InChIKeyYMMUSHOFNCIXNK-UHFFFAOYSA-N
XLogP1.52
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one
CID 139517263
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-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-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)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one;ethane;methane
CID 159321268
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane
CID 162192822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one (CID 154993706) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one is CCCC(C)n1cnn(CC(CN)=C(F)F)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one?
The InChIKey is YMMUSHOFNCIXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-3-4-8(2)16-7-15-17(11(16)18)6-9(5-14)10(12)13/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one has a molecular weight of 260.29 g/mol, XLogP of 1.52, 6 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-pentan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 154993706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).