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

C19H18FN5O2S — CID 146195932

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CNC4=O)s2)c1=O
InChIInChI=1S/C19H18FN5O2S/c20-6-12(7-21)9-25-19(27)24(11-23-25)10-15-2-4-17(28-15)13-1-3-16-14(5-13)8-22-18(16)26/h1-6,11H,7-10,21H2,(H,22,26)/b12-6+
InChIKeyTWTCQMABLSFJOH-WUXMJOGZSA-N
MW399.45 g/mol
LogP1.88
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]-2,3-dihydroisoindol-1-one

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 146195932) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 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]-2,3-dihydroisoindol-1-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]-2,3-dihydroisoindol-1-one
PubChem CID146195932
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CNC4=O)s2)c1=O
InChIInChI=1S/C19H18FN5O2S/c20-6-12(7-21)9-25-19(27)24(11-23-25)10-15-2-4-17(28-15)13-1-3-16-14(5-13)8-22-18(16)26/h1-6,11H,7-10,21H2,(H,22,26)/b12-6+
InChIKeyTWTCQMABLSFJOH-WUXMJOGZSA-N
XLogP1.88
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-2,3-dihydroisoindol-1-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]-2,3-dihydroisoindol-1-one (CID 146195932) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-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]-2,3-dihydroisoindol-1-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]-2,3-dihydroisoindol-1-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3ccc4c(c3)CNC4=O)s2)c1=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]-2,3-dihydroisoindol-1-one?
The InChIKey is TWTCQMABLSFJOH-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c20-6-12(7-21)9-25-19(27)24(11-23-25)10-15-2-4-17(28-15)13-1-3-16-14(5-13)8-22-18(16)26/h1-6,11H,7-10,21H2,(H,22,26)/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]-2,3-dihydroisoindol-1-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 399.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 146195932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).