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

C20H18F4N4OS — CID 146195735

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)c1=O
InChIInChI=1S/C20H18F4N4OS/c21-9-15(10-25)11-28-19(29)27(13-26-28)12-18-8-7-17(30-18)6-3-14-1-4-16(5-2-14)20(22,23)24/h1-9,13H,10-12,25H2/b6-3+,15-9+
InChIKeyMIAJSKJSVDQKJX-AYRRQIOMSA-N
MW438.45 g/mol
LogP4.16
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195735) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195735
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)c1=O
InChIInChI=1S/C20H18F4N4OS/c21-9-15(10-25)11-28-19(29)27(13-26-28)12-18-8-7-17(30-18)6-3-14-1-4-16(5-2-14)20(22,23)24/h1-9,13H,10-12,25H2/b6-3+,15-9+
InChIKeyMIAJSKJSVDQKJX-AYRRQIOMSA-N
XLogP4.16
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195735) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is MIAJSKJSVDQKJX-AYRRQIOMSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c21-9-15(10-25)11-28-19(29)27(13-26-28)12-18-8-7-17(30-18)6-3-14-1-4-16(5-2-14)20(22,23)24/h1-9,13H,10-12,25H2/b6-3+,15-9+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 438.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).