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

C19H22FN5O3S2 — CID 146195907

IUPAC4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-6-3-15(4-7-17)18-8-5-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+
InChIKeyFUWWYYLGUCABAE-NTEUORMPSA-N
MW451.55 g/mol
LogP1.88
Rot. Bonds8

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

4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146195907) has the molecular formula C19H22FN5O3S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146195907
Molecular FormulaC19H22FN5O3S2
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC Name4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-6-3-15(4-7-17)18-8-5-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+
InChIKeyFUWWYYLGUCABAE-NTEUORMPSA-N
XLogP1.88
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195910
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-piperazin-1-ylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195938
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 146195916
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195736
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 139510740
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1H-indol-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159015097
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(5-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195697
6-[5-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]ethyl]thiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 139512934
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 175062329

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide (CID 146195907) is 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FUWWYYLGUCABAE-NTEUORMPSA-N. The full InChI is InChI=1S/C19H22FN5O3S2/c1-23(2)30(27,28)17-6-3-15(4-7-17)18-8-5-16(29-18)12-24-13-22-25(19(24)26)11-14(9-20)10-21/h3-9,13H,10-12,21H2,1-2H3/b14-9+.
What are the key properties of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146195907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).