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

C19H19FN4O2S — CID 146195724

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(O)cc3)s2)c1=O
InChIInChI=1S/C19H19FN4O2S/c20-9-15(10-21)11-24-19(26)23(13-22-24)12-18-8-7-17(27-18)6-3-14-1-4-16(25)5-2-14/h1-9,13,25H,10-12,21H2/b6-3+,15-9+
InChIKeyCSZLLRDDYCSQOL-AYRRQIOMSA-N
MW386.45 g/mol
LogP2.84
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195724) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195724
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(O)cc3)s2)c1=O
InChIInChI=1S/C19H19FN4O2S/c20-9-15(10-21)11-24-19(26)23(13-22-24)12-18-8-7-17(27-18)6-3-14-1-4-16(25)5-2-14/h1-9,13,25H,10-12,21H2/b6-3+,15-9+
InChIKeyCSZLLRDDYCSQOL-AYRRQIOMSA-N
XLogP2.84
TPSA86.07 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195724) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]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-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(O)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is CSZLLRDDYCSQOL-AYRRQIOMSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-9-15(10-21)11-24-19(26)23(13-22-24)12-18-8-7-17(27-18)6-3-14-1-4-16(25)5-2-14/h1-9,13,25H,10-12,21H2/b6-3+,15-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 386.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 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-[[5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).