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

C20H17FN6O2 — CID 139510869

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncon4)cc3)c2)c1=O
InChIInChI=1S/C20H17FN6O2/c21-9-14(10-22)11-27-20(28)26(12-24-27)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-13-29-25-19/h1-9,12-13H,10-11,22H2/b14-9+
InChIKeyGDYHNUVTXZTYJZ-NTEUORMPSA-N
MW392.39 g/mol
LogP2.56
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 139510869) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
PubChem CID139510869
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncon4)cc3)c2)c1=O
InChIInChI=1S/C20H17FN6O2/c21-9-14(10-22)11-27-20(28)26(12-24-27)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-13-29-25-19/h1-9,12-13H,10-11,22H2/b14-9+
InChIKeyGDYHNUVTXZTYJZ-NTEUORMPSA-N
XLogP2.56
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510758
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;methane
CID 158652670
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510757
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510982
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
CID 139511102
5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
CID 139510662
2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
CID 175346069
N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
CID 139512867
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 154597578
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
CID 139511041
N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
CID 139511175

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one (CID 139510869) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2cccc(-c3ccc(-c4ncon4)cc3)c2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is GDYHNUVTXZTYJZ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17FN6O2/c21-9-14(10-22)11-27-20(28)26(12-24-27)18-3-1-2-17(8-18)15-4-6-16(7-5-15)19-23-13-29-25-19/h1-9,12-13H,10-11,22H2/b14-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 392.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).