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

C12H15FN4OS — CID 146200266

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCc2ccsc2)c1=O
InChIInChI=1S/C12H15FN4OS/c13-5-11(6-14)7-17-12(18)16(9-15-17)3-1-10-2-4-19-8-10/h2,4-5,8-9H,1,3,6-7,14H2/b11-5+
InChIKeyDLRKIPOAQOQAPY-VZUCSPMQSA-N
MW282.34 g/mol
LogP1.16
Rot. Bonds6

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one (PubChem CID 146200266) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one
PubChem CID146200266
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(CCc2ccsc2)c1=O
InChIInChI=1S/C12H15FN4OS/c13-5-11(6-14)7-17-12(18)16(9-15-17)3-1-10-2-4-19-8-10/h2,4-5,8-9H,1,3,6-7,14H2/b11-5+
InChIKeyDLRKIPOAQOQAPY-VZUCSPMQSA-N
XLogP1.16
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.16
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-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one (CID 146200266) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(CCc2ccsc2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is DLRKIPOAQOQAPY-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H15FN4OS/c13-5-11(6-14)7-17-12(18)16(9-15-17)3-1-10-2-4-19-8-10/h2,4-5,8-9H,1,3,6-7,14H2/b11-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 282.34 g/mol, XLogP of 1.16, 6 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-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 146200266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).