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

C19H17FN6O2S — CID 146195849

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4ncon4)c3)s2)c1=O
InChIInChI=1S/C19H17FN6O2S/c20-7-13(8-21)9-26-19(27)25(11-23-26)10-16-4-5-17(29-16)14-2-1-3-15(6-14)18-22-12-28-24-18/h1-7,11-12H,8-10,21H2/b13-7+
InChIKeyDDQVSOIVGNKCGD-NTUHNPAUSA-N
MW412.45 g/mol
LogP2.68
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195849) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195849
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4ncon4)c3)s2)c1=O
InChIInChI=1S/C19H17FN6O2S/c20-7-13(8-21)9-26-19(27)25(11-23-26)10-16-4-5-17(29-16)14-2-1-3-15(6-14)18-22-12-28-24-18/h1-7,11-12H,8-10,21H2/b13-7+
InChIKeyDDQVSOIVGNKCGD-NTUHNPAUSA-N
XLogP2.68
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195719
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195784
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195802
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195850
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195882
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195894
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195908
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195928
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607761
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607794
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 159044595
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 162225844

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)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-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195849) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)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-[3-(1,2,4-oxadiazol-3-yl)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-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4ncon4)c3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is DDQVSOIVGNKCGD-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c20-7-13(8-21)9-26-19(27)25(11-23-26)10-16-4-5-17(29-16)14-2-1-3-15(6-14)18-22-12-28-24-18/h1-7,11-12H,8-10,21H2/b13-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 412.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).