2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C20H23FN4O4S — CID 146195886

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc(OC)c1OC
InChIInChI=1S/C20H23FN4O4S/c1-27-16-6-14(7-17(28-2)19(16)29-3)18-5-4-15(30-18)11-24-12-23-25(20(24)26)10-13(8-21)9-22/h4-8,12H,9-11,22H2,1-3H3/b13-8+
InChIKeyVAUGEXWBNKVCLS-MDWZMJQESA-N
MW434.49 g/mol
LogP2.66
Rot. Bonds9

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146195886) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146195886
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESCOc1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc(OC)c1OC
InChIInChI=1S/C20H23FN4O4S/c1-27-16-6-14(7-17(28-2)19(16)29-3)18-5-4-15(30-18)11-24-12-23-25(20(24)26)10-13(8-21)9-22/h4-8,12H,9-11,22H2,1-3H3/b13-8+
InChIKeyVAUGEXWBNKVCLS-MDWZMJQESA-N
XLogP2.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146195886) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is COc1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc(OC)c1OC.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is VAUGEXWBNKVCLS-MDWZMJQESA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-27-16-6-14(7-17(28-2)19(16)29-3)18-5-4-15(30-18)11-24-12-23-25(20(24)26)10-13(8-21)9-22/h4-8,12H,9-11,22H2,1-3H3/b13-8+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 434.49 g/mol, XLogP of 2.66, 9 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-(3,4,5-trimethoxyphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).