2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one

C16H17FN4OS2 — CID 175062329

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCc1cc(-c2ccsc2)sc1Cn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C16H17FN4OS2/c1-11-4-14(13-2-3-23-9-13)24-15(11)8-20-10-19-21(16(20)22)7-12(5-17)6-18/h2-5,9-10H,6-8,18H2,1H3/b12-5+
InChIKeyILCWMJRJHCZZEN-LFYBBSHMSA-N
MW364.47 g/mol
LogP3.00
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 175062329) has the molecular formula C16H17FN4OS2 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
PubChem CID175062329
Molecular FormulaC16H17FN4OS2
Molecular Weight364.47 g/mol
Exact Mass364.08
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCc1cc(-c2ccsc2)sc1Cn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C16H17FN4OS2/c1-11-4-14(13-2-3-23-9-13)24-15(11)8-20-10-19-21(16(20)22)7-12(5-17)6-18/h2-5,9-10H,6-8,18H2,1H3/b12-5+
InChIKeyILCWMJRJHCZZEN-LFYBBSHMSA-N
XLogP3.00
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one
CID 146200263
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-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195898
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 146195833
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
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
1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 175972804
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-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one is Cc1cc(-c2ccsc2)sc1Cn1cnn(C/C(=C/F)CN)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is ILCWMJRJHCZZEN-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H17FN4OS2/c1-11-4-14(13-2-3-23-9-13)24-15(11)8-20-10-19-21(16(20)22)7-12(5-17)6-18/h2-5,9-10H,6-8,18H2,1H3/b12-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 364.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 175062329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).