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;hydrochloride

C18H16ClF5N4OS — CID 146195747

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;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(C(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C18H15F5N4OS.ClH/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;1H/b11-6+;
InChIKeyAGXTWYYKABLVAB-ICSBZGNSSA-N
MW466.86 g/mol
LogP4.21
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;hydrochloride

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;hydrochloride (PubChem CID 146195747) has the molecular formula C18H16ClF5N4OS and a molecular weight of 466.86 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;hydrochloride.

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;hydrochloride
PubChem CID146195747
Molecular FormulaC18H16ClF5N4OS
Molecular Weight466.86 g/mol
Exact Mass466.07
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;hydrochloride
SMILESCl.NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc(F)c(C(F)(F)F)c3)s2)c1=O
InChIInChI=1S/C18H15F5N4OS.ClH/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;1H/b11-6+;
InChIKeyAGXTWYYKABLVAB-ICSBZGNSSA-N
XLogP4.21
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[2-(4-Fluorophenyl)cyclopropyl]methylamino]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839892
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
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 139510740
3-[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 139510749
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510826
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-ethylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139510859
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methylthiophen-3-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139511057
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 139511091

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;hydrochloride?
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;hydrochloride (CID 146195747) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is AGXTWYYKABLVAB-ICSBZGNSSA-N. The full InChI is InChI=1S/C18H15F5N4OS.ClH/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;1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 466.86 g/mol, XLogP of 4.21, 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;hydrochloride is sourced from PubChem (CID 146195747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).