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

C19H19FN4O2S — CID 139510698

IUPAC4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-13(25)15-2-4-16(5-3-15)18-7-6-17(27-18)11-23-12-22-24(19(23)26)10-14(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b14-8+
InChIKeyDHQUFGMQSUPGNL-RIYZIHGNSA-N
MW386.45 g/mol
LogP2.84
Rot. Bonds7

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

4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (PubChem CID 139510698) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
PubChem CID139510698
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
SMILESCC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O2S/c1-13(25)15-2-4-16(5-3-15)18-7-6-17(27-18)11-23-12-22-24(19(23)26)10-14(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b14-8+
InChIKeyDHQUFGMQSUPGNL-RIYZIHGNSA-N
XLogP2.84
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one (CID 139510698) is 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is CC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
The InChIKey is DHQUFGMQSUPGNL-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-13(25)15-2-4-16(5-3-15)18-7-6-17(27-18)11-23-12-22-24(19(23)26)10-14(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b14-8+.
What are the key properties of 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one?
4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one has a molecular weight of 386.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).