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

C17H15F4N5OS — CID 146195833

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C17H15F4N5OS/c18-3-11(4-22)6-26-16(27)25(10-24-26)7-13-8-28-9-14(13)12-1-2-15(23-5-12)17(19,20)21/h1-3,5,8-10H,4,6-7,22H2/b11-3+
InChIKeyXHGMACWKJCZNDG-QDEBKDIKSA-N
MW413.40 g/mol
LogP3.05
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195833) 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-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195833
Molecular FormulaC17H15F4N5OS
Molecular Weight413.40 g/mol
Exact Mass413.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc(C(F)(F)F)nc2)c1=O
InChIInChI=1S/C17H15F4N5OS/c18-3-11(4-22)6-26-16(27)25(10-24-26)7-13-8-28-9-14(13)12-1-2-15(23-5-12)17(19,20)21/h1-3,5,8-10H,4,6-7,22H2/b11-3+
InChIKeyXHGMACWKJCZNDG-QDEBKDIKSA-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

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

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 139510740
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(6-methylsulfanyl-3-pyridinyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195860
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928495
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzenesulfonamide
CID 146195907
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-[5-[6-(dimethylamino)-3-pyridinyl]thiophen-2-yl]ethyl]-1,2,4-triazol-3-one
CID 139510692
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(3-methyl-5-thiophen-3-ylthiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 175062329
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-([1,3]thiazolo[5,4-b]pyridin-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195736
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one
CID 146200263
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 146195916
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-oxo-3H-1-benzofuran-5-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159077746
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one (CID 146195833) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2cscc2-c2ccc(C(F)(F)F)nc2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is XHGMACWKJCZNDG-QDEBKDIKSA-N. The full InChI is InChI=1S/C17H15F4N5OS/c18-3-11(4-22)6-26-16(27)25(10-24-26)7-13-8-28-9-14(13)12-1-2-15(23-5-12)17(19,20)21/h1-3,5,8-10H,4,6-7,22H2/b11-3+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-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-[[4-[6-(trifluoromethyl)-3-pyridinyl]thiophen-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).