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

C20H22FN5O2S — CID 139510552

IUPAC3-[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
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3c(C/C(=C\F)CN)n[nH]c3=O)s2)c1
InChIInChI=1S/C20H22FN5O2S/c1-25(2)19(27)15-5-3-4-14(9-15)17-7-6-16(29-17)12-26-18(23-24-20(26)28)8-13(10-21)11-22/h3-7,9-10H,8,11-12,22H2,1-2H3,(H,24,28)/b13-10+
InChIKeyQIDILBHZBFFEKO-JLHYYAGUSA-N
MW415.49 g/mol
LogP2.40
Rot. Bonds7

About 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

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 (PubChem CID 139510552) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID139510552
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name3-[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
SMILESCN(C)C(=O)c1cccc(-c2ccc(Cn3c(C/C(=C\F)CN)n[nH]c3=O)s2)c1
InChIInChI=1S/C20H22FN5O2S/c1-25(2)19(27)15-5-3-4-14(9-15)17-7-6-16(29-17)12-26-18(23-24-20(26)28)8-13(10-21)11-22/h3-7,9-10H,8,11-12,22H2,1-2H3,(H,24,28)/b13-10+
InChIKeyQIDILBHZBFFEKO-JLHYYAGUSA-N
XLogP2.40
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
4-(4-fluorobenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809851
4-(4-fluorobenzyl)-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809852
4-(4-fluorobenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809910
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-2-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890560
4-[(4-Fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890577
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890585
4-(4-methylbenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809889
N-[2-(4-methyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 45503188
4-(4-methylbenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809832
4-(4-methylbenzyl)-5-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809890
4-(4-methylbenzyl)-5-[1-(2-thienylacetyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cccc(-c2ccc(Cn3c(C/C(=C\F)CN)n[nH]c3=O)s2)c1.
What is the InChIKey of 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?
The InChIKey is QIDILBHZBFFEKO-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-25(2)19(27)15-5-3-4-14(9-15)17-7-6-16(29-17)12-26-18(23-24-20(26)28)8-13(10-21)11-22/h3-7,9-10H,8,11-12,22H2,1-2H3,(H,24,28)/b13-10+.
What are the key properties of 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?
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 has a molecular weight of 415.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139510552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).