2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C17H15F4N5OS — CID 146195910

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(C(F)(F)F)nc3)s2)c1=O
InChIInChI=1S/C17H15F4N5OS/c18-5-11(6-22)8-26-16(27)25(10-24-26)9-13-2-3-14(28-13)12-1-4-15(23-7-12)17(19,20)21/h1-5,7,10H,6,8-9,22H2/b11-5+
InChIKeyLCWMCLIOPIOOJF-VZUCSPMQSA-N
MW413.40 g/mol
LogP3.05
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195910) has the molecular formula C17H15F4N5OS and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195910
Molecular FormulaC17H15F4N5OS
Molecular Weight413.40 g/mol
Exact Mass413.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(C(F)(F)F)nc3)s2)c1=O
InChIInChI=1S/C17H15F4N5OS/c18-5-11(6-22)8-26-16(27)25(10-24-26)9-13-2-3-14(28-13)12-1-4-15(23-7-12)17(19,20)21/h1-5,7,10H,6,8-9,22H2/b11-5+
InChIKeyLCWMCLIOPIOOJF-VZUCSPMQSA-N
XLogP3.05
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195910) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]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-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(C(F)(F)F)nc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is LCWMCLIOPIOOJF-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H15F4N5OS/c18-5-11(6-22)8-26-16(27)25(10-24-26)9-13-2-3-14(28-13)12-1-4-15(23-7-12)17(19,20)21/h1-5,7,10H,6,8-9,22H2/b11-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 413.40 g/mol, XLogP of 3.05, 6 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-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).