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

C8H13FN4O — CID 174134275

IUPAC2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C8H13FN4O/c1-2-12-6-11-13(8(12)14)5-7(3-9)4-10/h3,6H,2,4-5,10H2,1H3
InChIKeyXUTAPUIJVFZTTP-UHFFFAOYSA-N
MW200.22 g/mol
LogP-0.12
Rot. Bonds4

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

2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 174134275) has the molecular formula C8H13FN4O and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID174134275
Molecular FormulaC8H13FN4O
Molecular Weight200.22 g/mol
Exact Mass200.11
IUPAC Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C8H13FN4O/c1-2-12-6-11-13(8(12)14)5-7(3-9)4-10/h3,6H,2,4-5,10H2,1H3
InChIKeyXUTAPUIJVFZTTP-UHFFFAOYSA-N
XLogP-0.12
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-cyclopentyl-1,2,4-triazol-3-one
CID 139517263
2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
CID 146200285
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-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 169323714
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 174134277
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 175953487
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 161197337

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one (CID 174134275) is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one is CCn1cnn(CC(=CF)CN)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is XUTAPUIJVFZTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O/c1-2-12-6-11-13(8(12)14)5-7(3-9)4-10/h3,6H,2,4-5,10H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 200.22 g/mol, XLogP of -0.12, 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-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 174134275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).