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

C13H17FN4OS — CID 161342301

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCCc2cccs2)c1=O
InChIInChI=1S/C13H17FN4OS/c14-7-11(8-15)9-18-13(19)17(10-16-18)5-1-3-12-4-2-6-20-12/h2,4,6-7,10H,1,3,5,8-9,15H2/b11-7+
InChIKeyVMVHPNISPORANI-YRNVUSSQSA-N
MW296.37 g/mol
LogP1.55
Rot. Bonds7

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one (PubChem CID 161342301) 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-2-ylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one
PubChem CID161342301
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCCc2cccs2)c1=O
InChIInChI=1S/C13H17FN4OS/c14-7-11(8-15)9-18-13(19)17(10-16-18)5-1-3-12-4-2-6-20-12/h2,4,6-7,10H,1,3,5,8-9,15H2/b11-7+
InChIKeyVMVHPNISPORANI-YRNVUSSQSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one (CID 161342301) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(CCCc2cccs2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one?
The InChIKey is VMVHPNISPORANI-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H17FN4OS/c14-7-11(8-15)9-18-13(19)17(10-16-18)5-1-3-12-4-2-6-20-12/h2,4,6-7,10H,1,3,5,8-9,15H2/b11-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-ylpropyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-thiophen-2-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-2-ylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 161342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).