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

C18H15F5N4OS — CID 146195748

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(C(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C18H15F5N4OS/c19-6-11(7-24)8-27-17(28)26(10-25-27)9-13-2-4-16(29-13)12-1-3-15(20)14(5-12)18(21,22)23/h1-6,10H,7-9,24H2/b11-6+
InChIKeyQUMBJBIFVZMPCF-IZZDOVSWSA-N
MW430.40 g/mol
LogP3.79
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195748) has the molecular formula C18H15F5N4OS and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195748
Molecular FormulaC18H15F5N4OS
Molecular Weight430.40 g/mol
Exact Mass430.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(C(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C18H15F5N4OS/c19-6-11(7-24)8-27-17(28)26(10-25-27)9-13-2-4-16(29-13)12-1-3-15(20)14(5-12)18(21,22)23/h1-6,10H,7-9,24H2/b11-6+
InChIKeyQUMBJBIFVZMPCF-IZZDOVSWSA-N
XLogP3.79
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,3-Difluoro-4-(4-fluorophenyl)-2,6-dihydropyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839167
4-[4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839211
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839219
4-[4-(4-fluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839370
4-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839741
4-[4-(3,5-difluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839749
4-[[2-(4-Fluorophenyl)cyclopropyl]methylamino]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839892
4-[3,5-difluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839955
4-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methylamino]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117925688
5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
CID 118190604
5-[3-fluoro-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2,4-triazin-3-one
CID 118190686
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139510651

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195748) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]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-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(C(F)(F)F)c3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QUMBJBIFVZMPCF-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H15F5N4OS/c19-6-11(7-24)8-27-17(28)26(10-25-27)9-13-2-4-16(29-13)12-1-3-15(20)14(5-12)18(21,22)23/h1-6,10H,7-9,24H2/b11-6+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 430.40 g/mol, XLogP of 3.79, 6 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-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).