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

C17H17FN4OS2 — CID 146195858

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O
InChIInChI=1S/C17H17FN4OS2/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13/h1-7,11-12H,8-10,19H2/b2-1+,14-7+
InChIKeyNTVNJPSDMCFQBD-KGYSUWQBSA-N
MW376.48 g/mol
LogP3.20
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195858) has the molecular formula C17H17FN4OS2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]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-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195858
Molecular FormulaC17H17FN4OS2
Molecular Weight376.48 g/mol
Exact Mass376.08
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O
InChIInChI=1S/C17H17FN4OS2/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13/h1-7,11-12H,8-10,19H2/b2-1+,14-7+
InChIKeyNTVNJPSDMCFQBD-KGYSUWQBSA-N
XLogP3.20
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-thiophen-3-ylethenyl]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-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195858) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]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-thiophen-3-ylethenyl]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-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccsc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is NTVNJPSDMCFQBD-KGYSUWQBSA-N. The full InChI is InChI=1S/C17H17FN4OS2/c18-7-14(8-19)9-22-17(23)21(12-20-22)10-16-4-3-15(25-16)2-1-13-5-6-24-11-13/h1-7,11-12H,8-10,19H2/b2-1+,14-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 376.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 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-thiophen-3-ylethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).