3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide

C20H22FN5O2S — CID 139510826

IUPAC3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1
InChIInChI=1S/C20H22FN5O2S/c1-24(2)19(27)16-5-3-4-15(8-16)18-7-6-17(29-18)12-25-13-23-26(20(25)28)11-14(9-21)10-22/h3-9,13H,10-12,22H2,1-2H3/b14-9+
InChIKeyJBFFEYWUMXVQNI-NTEUORMPSA-N
MW415.49 g/mol
LogP2.34
Rot. Bonds7

About 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide

3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide (PubChem CID 139510826) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
PubChem CID139510826
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1
InChIInChI=1S/C20H22FN5O2S/c1-24(2)19(27)16-5-3-4-15(8-16)18-7-6-17(29-18)12-25-13-23-26(20(25)28)11-14(9-21)10-22/h3-9,13H,10-12,22H2,1-2H3/b14-9+
InChIKeyJBFFEYWUMXVQNI-NTEUORMPSA-N
XLogP2.34
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-fluoro-N-(2-(4-methyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)benzamide
CID 45503202
5-[(5-acetylthiophen-2-yl)methyl]-2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-dihydro-1,3,5-triazin-6-one
CID 117849152
3-[5-[[3-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1H-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510552
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one
CID 139510641
4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510654
4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510698
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510725
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 139510772
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
CID 139510852
4-[3-(5-acetylthiophen-2-yl)phenyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139511128
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195747
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195748

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide (CID 139510826) is 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1.
What is the InChIKey of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The InChIKey is JBFFEYWUMXVQNI-NTEUORMPSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-24(2)19(27)16-5-3-4-15(8-16)18-7-6-17(29-18)12-25-13-23-26(20(25)28)11-14(9-21)10-22/h3-9,13H,10-12,22H2,1-2H3/b14-9+.
What are the key properties of 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide?
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide has a molecular weight of 415.49 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 139510826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).