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

C19H20FN5O2S — CID 139510852

IUPAC4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H20FN5O2S/c1-22-18(26)15-4-2-14(3-5-15)17-7-6-16(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+
InChIKeyLYFVAZHAIRETIF-MDWZMJQESA-N
MW401.47 g/mol
LogP1.99
Rot. Bonds7

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

4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 139510852) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID139510852
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1
InChIInChI=1S/C19H20FN5O2S/c1-22-18(26)15-4-2-14(3-5-15)17-7-6-16(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+
InChIKeyLYFVAZHAIRETIF-MDWZMJQESA-N
XLogP1.99
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide (CID 139510852) is 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)cc1.
What is the InChIKey of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is LYFVAZHAIRETIF-MDWZMJQESA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-22-18(26)15-4-2-14(3-5-15)17-7-6-16(28-17)11-24-12-23-25(19(24)27)10-13(8-20)9-21/h2-8,12H,9-11,21H2,1H3,(H,22,26)/b13-8+.
What are the key properties of 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide?
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 401.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 139510852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).