3-[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 175972697

IUPAC3-[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
SMILESCCn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O
InChIInChI=1S/C18H20FN5O2S/c1-2-22-7-3-4-15(17(22)25)16-6-5-14(27-16)11-23-12-21-24(18(23)26)10-13(8-19)9-20/h3-8,12H,2,9-11,20H2,1H3/b13-8+
InChIKeyRRKDUCWRDNERQW-MDWZMJQESA-N
MW389.46 g/mol
LogP1.82
Rot. Bonds7

About 3-[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

3-[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 175972697) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID175972697
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name3-[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
SMILESCCn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O
InChIInChI=1S/C18H20FN5O2S/c1-2-22-7-3-4-15(17(22)25)16-6-5-14(27-16)11-23-12-21-24(18(23)26)10-13(8-19)9-20/h3-8,12H,2,9-11,20H2,1H3/b13-8+
InChIKeyRRKDUCWRDNERQW-MDWZMJQESA-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

Analyze 3-[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 with MolForge

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Related Compounds

4-[[5-(5-acetylthiophen-2-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510654
4-[[5-(4-acetylphenyl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 139510698
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510826
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
CID 139510852
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-propan-2-ylpyridin-2-one
CID 139510883
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 139511236
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-cyclopropylpyridin-2-one
CID 139513140
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
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
CID 146195895
4-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-1,2,4-triazol-3-one
CID 146195923
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-benzylpyridin-2-one
CID 146195930
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146196021

Frequently Asked Questions

What is the IUPAC name of 3-[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 3-[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 175972697) is 3-[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 3-[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 3-[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 CCn1cccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)c1=O.
What is the InChIKey of 3-[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 RRKDUCWRDNERQW-MDWZMJQESA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-2-22-7-3-4-15(17(22)25)16-6-5-14(27-16)11-23-12-21-24(18(23)26)10-13(8-19)9-20/h3-8,12H,2,9-11,20H2,1H3/b13-8+.
What are the key properties of 3-[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?
3-[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 3-[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 175972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).