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

C22H23FN6O2S — CID 146195719

IUPAC2-[(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
SMILESCC(C)c1nc(-c2ccc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc2)no1
InChIInChI=1S/C22H23FN6O2S/c1-14(2)21-26-20(27-31-21)17-5-3-16(4-6-17)19-8-7-18(32-19)12-28-13-25-29(22(28)30)11-15(9-23)10-24/h3-9,13-14H,10-12,24H2,1-2H3/b15-9+
InChIKeyWETOFLQLQJRTDT-OQLLNIDSSA-N
MW454.53 g/mol
LogP3.81
Rot. Bonds8

About 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

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 (PubChem CID 146195719) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146195719
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name2-[(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
SMILESCC(C)c1nc(-c2ccc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc2)no1
InChIInChI=1S/C22H23FN6O2S/c1-14(2)21-26-20(27-31-21)17-5-3-16(4-6-17)19-8-7-18(32-19)12-28-13-25-29(22(28)30)11-15(9-23)10-24/h3-9,13-14H,10-12,24H2,1-2H3/b15-9+
InChIKeyWETOFLQLQJRTDT-OQLLNIDSSA-N
XLogP3.81
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(-c2ccc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc2)no1.
What is the InChIKey of 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?
The InChIKey is WETOFLQLQJRTDT-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-14(2)21-26-20(27-31-21)17-5-3-16(4-6-17)19-8-7-18(32-19)12-28-13-25-29(22(28)30)11-15(9-23)10-24/h3-9,13-14H,10-12,24H2,1-2H3/b15-9+.
What are the key properties of 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?
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 has a molecular weight of 454.53 g/mol, XLogP of 3.81, 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-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).