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

C19H19FN4O3S — CID 139510592

IUPACmethyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)15-4-2-14(3-5-15)17-7-6-16(28-17)11-23-12-22-24(19(23)26)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b13-8+
InChIKeyXRJBCDRZYWVGMP-MDWZMJQESA-N
MW402.45 g/mol
LogP2.42
Rot. Bonds7

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

methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate (PubChem CID 139510592) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
PubChem CID139510592
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)15-4-2-14(3-5-15)17-7-6-16(28-17)11-23-12-22-24(19(23)26)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b13-8+
InChIKeyXRJBCDRZYWVGMP-MDWZMJQESA-N
XLogP2.42
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate (CID 139510592) is methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate?
The InChIKey is XRJBCDRZYWVGMP-MDWZMJQESA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-27-18(25)15-4-2-14(3-5-15)17-7-6-16(28-17)11-23-12-22-24(19(23)26)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3/b13-8+.
What are the key properties of methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate?
methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate is sourced from PubChem (CID 139510592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).