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

C18H20FN5O2S — CID 139513797

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C18H20FN5O2S/c1-2-22-10-14(3-6-17(22)25)16-5-4-15(27-16)11-23-12-21-24(18(23)26)9-13(7-19)8-20/h3-7,10,12H,2,8-9,11,20H2,1H3/b13-7+
InChIKeyMDWWPSQCNHTWCS-NTUHNPAUSA-N
MW389.46 g/mol
LogP1.82
Rot. Bonds7

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

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one (PubChem CID 139513797) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
PubChem CID139513797
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C18H20FN5O2S/c1-2-22-10-14(3-6-17(22)25)16-5-4-15(27-16)11-23-12-21-24(18(23)26)9-13(7-19)8-20/h3-7,10,12H,2,8-9,11,20H2,1H3/b13-7+
InChIKeyMDWWPSQCNHTWCS-NTUHNPAUSA-N
XLogP1.82
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one?
The IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one (CID 139513797) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one.
What is the SMILES notation for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one?
The canonical SMILES for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one is CCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O.
What is the InChIKey of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one?
The InChIKey is MDWWPSQCNHTWCS-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-2-22-10-14(3-6-17(22)25)16-5-4-15(27-16)11-23-12-21-24(18(23)26)9-13(7-19)8-20/h3-7,10,12H,2,8-9,11,20H2,1H3/b13-7+.
What are the key properties of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one has a molecular weight of 389.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-ethylpyridin-2-one is sourced from PubChem (CID 139513797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).