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

C19H20FN5O2S — CID 175972730

IUPAC2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C19H20FN5O2S/c1-22-18(26)16-5-3-2-4-15(16)17-7-6-14(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+
InChIKeyWGQJTZHSEOYSCK-MDWZMJQESA-N
MW401.47 g/mol
LogP1.99
Rot. Bonds7

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

2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 175972730) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID175972730
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1
InChIInChI=1S/C19H20FN5O2S/c1-22-18(26)16-5-3-2-4-15(16)17-7-6-14(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+
InChIKeyWGQJTZHSEOYSCK-MDWZMJQESA-N
XLogP1.99
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[4-methyl-5-oxo-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-2-(trifluoromethyl)benzamide
CID 45503205
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
4-[5-[(1S,2S)-3-[(3-ethyl-2H-1,3,4-thiadiazol-5-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
CID 66788736
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide (CID 175972730) is 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide is CNC(=O)c1ccccc1-c1ccc(Cn2cnn(C/C(=C/F)CN)c2=O)s1.
What is the InChIKey of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is WGQJTZHSEOYSCK-MDWZMJQESA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-22-18(26)16-5-3-2-4-15(16)17-7-6-14(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+.
What are the key properties of 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 401.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 175972730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).