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

C19H21FN4O3S2 — CID 139510859

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCCS(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H21FN4O3S2/c1-2-29(26,27)17-6-3-15(4-7-17)18-8-5-16(28-18)12-23-13-22-24(19(23)25)11-14(9-20)10-21/h3-9,13H,2,10-12,21H2,1H3/b14-9+
InChIKeyQMXVJUCGTURGMR-NTEUORMPSA-N
MW436.53 g/mol
LogP2.43
Rot. Bonds8

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 139510859) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID139510859
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCCS(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H21FN4O3S2/c1-2-29(26,27)17-6-3-15(4-7-17)18-8-5-16(28-18)12-23-13-22-24(19(23)25)11-14(9-20)10-21/h3-9,13H,2,10-12,21H2,1H3/b14-9+
InChIKeyQMXVJUCGTURGMR-NTEUORMPSA-N
XLogP2.43
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 139510859) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is CCS(=O)(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QMXVJUCGTURGMR-NTEUORMPSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-2-29(26,27)17-6-3-15(4-7-17)18-8-5-16(28-18)12-23-13-22-24(19(23)25)11-14(9-20)10-21/h3-9,13H,2,10-12,21H2,1H3/b14-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 436.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).