2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one

C13H17FN4OS — CID 146200263

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCCc2ccsc2)c1=O
InChIInChI=1S/C13H17FN4OS/c14-6-12(7-15)8-18-13(19)17(10-16-18)4-1-2-11-3-5-20-9-11/h3,5-6,9-10H,1-2,4,7-8,15H2/b12-6+
InChIKeyRWVKFNMEQVKLSP-WUXMJOGZSA-N
MW296.37 g/mol
LogP1.55
Rot. Bonds7

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one (PubChem CID 146200263) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one
PubChem CID146200263
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCCc2ccsc2)c1=O
InChIInChI=1S/C13H17FN4OS/c14-6-12(7-15)8-18-13(19)17(10-16-18)4-1-2-11-3-5-20-9-11/h3,5-6,9-10H,1-2,4,7-8,15H2/b12-6+
InChIKeyRWVKFNMEQVKLSP-WUXMJOGZSA-N
XLogP1.55
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-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

Related Compounds

CID 146195811
CID 146195811
CID 146195858
CID 146195858
CID 146196037
CID 146196037
CID 146200266
CID 146200266
CID 153607643
CID 153607643
CID 160816820
CID 160816820
CID 161342301
CID 161342301
CID 146195857
CID 146195857
CID 62882489
CID 62882489
CID 62883916
CID 62883916
CID 62884257
CID 62884257
CID 62884432
CID 62884432

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one (CID 146200263) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(CCCc2ccsc2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one?
The InChIKey is RWVKFNMEQVKLSP-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H17FN4OS/c14-6-12(7-15)8-18-13(19)17(10-16-18)4-1-2-11-3-5-20-9-11/h3,5-6,9-10H,1-2,4,7-8,15H2/b12-6+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one has a molecular weight of 296.37 g/mol, XLogP of 1.55, 7 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-(3-thiophen-3-ylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 146200263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).