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

C17H18FN5O2S — CID 146195895

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C17H18FN5O2S/c1-21-9-13(2-5-16(21)24)15-4-3-14(26-15)10-22-11-20-23(17(22)25)8-12(6-18)7-19/h2-6,9,11H,7-8,10,19H2,1H3/b12-6+
InChIKeyPLZWBXIJHUIOSC-WUXMJOGZSA-N
MW375.43 g/mol
LogP1.33
Rot. Bonds6

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

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one (PubChem CID 146195895) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
PubChem CID146195895
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C17H18FN5O2S/c1-21-9-13(2-5-16(21)24)15-4-3-14(26-15)10-22-11-20-23(17(22)25)8-12(6-18)7-19/h2-6,9,11H,7-8,10,19H2,1H3/b12-6+
InChIKeyPLZWBXIJHUIOSC-WUXMJOGZSA-N
XLogP1.33
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one (CID 146195895) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one is Cn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O.
What is the InChIKey of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
The InChIKey is PLZWBXIJHUIOSC-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-21-9-13(2-5-16(21)24)15-4-3-14(26-15)10-22-11-20-23(17(22)25)8-12(6-18)7-19/h2-6,9,11H,7-8,10,19H2,1H3/b12-6+.
What are the key properties of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one has a molecular weight of 375.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 146195895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).