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

C22H21FN6O2S — CID 146195882

IUPAC2-[(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
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4noc(C5CC5)n4)c3)s2)c1=O
InChIInChI=1S/C22H21FN6O2S/c23-9-14(10-24)11-29-22(30)28(13-25-29)12-18-6-7-19(32-18)16-2-1-3-17(8-16)20-26-21(31-27-20)15-4-5-15/h1-3,6-9,13,15H,4-5,10-12,24H2/b14-9+
InChIKeyGJPJAUYUSXGATO-NTEUORMPSA-N
MW452.52 g/mol
LogP3.56
Rot. Bonds8

About 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

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 (PubChem CID 146195882) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146195882
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name2-[(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
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4noc(C5CC5)n4)c3)s2)c1=O
InChIInChI=1S/C22H21FN6O2S/c23-9-14(10-24)11-29-22(30)28(13-25-29)12-18-6-7-19(32-18)16-2-1-3-17(8-16)20-26-21(31-27-20)15-4-5-15/h1-3,6-9,13,15H,4-5,10-12,24H2/b14-9+
InChIKeyGJPJAUYUSXGATO-NTEUORMPSA-N
XLogP3.56
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)piperidine-1-carboxamide
CID 118712630
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 118712627
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 118712656
N-benzyl-3-(3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 71784315
5-[1-(Thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 110259450
N-[(4-cyclopropylphenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119048312
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-[(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
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
(5S)-5-[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 160253717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cccc(-c4noc(C5CC5)n4)c3)s2)c1=O.
What is the InChIKey of 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?
The InChIKey is GJPJAUYUSXGATO-NTEUORMPSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c23-9-14(10-24)11-29-22(30)28(13-25-29)12-18-6-7-19(32-18)16-2-1-3-17(8-16)20-26-21(31-27-20)15-4-5-15/h1-3,6-9,13,15H,4-5,10-12,24H2/b14-9+.
What are the key properties of 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?
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 has a molecular weight of 452.52 g/mol, XLogP of 3.56, 8 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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).