5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one

C19H15F2N5O2S — CID 139510641

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cc(F)c4c(c3)C=NC4=O)s2)c1=O
InChIInChI=1S/C19H15F2N5O2S/c20-5-11(6-22)8-26-19(28)25(10-24-26)9-14-1-2-16(29-14)12-3-13-7-23-18(27)17(13)15(21)4-12/h1-5,7,10H,6,8-9,22H2/b11-5+
InChIKeyBARIKXIQOUAEGO-VZUCSPMQSA-N
MW415.43 g/mol
LogP2.35
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]-7-fluoroisoindol-1-one

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one (PubChem CID 139510641) has the molecular formula C19H15F2N5O2S and a molecular weight of 415.43 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]-7-fluoroisoindol-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]-7-fluoroisoindol-1-one
PubChem CID139510641
Molecular FormulaC19H15F2N5O2S
Molecular Weight415.43 g/mol
Exact Mass415.09
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one
SMILESNC/C(=C\F)Cn1ncn(Cc2ccc(-c3cc(F)c4c(c3)C=NC4=O)s2)c1=O
InChIInChI=1S/C19H15F2N5O2S/c20-5-11(6-22)8-26-19(28)25(10-24-26)9-14-1-2-16(29-14)12-3-13-7-23-18(27)17(13)15(21)4-12/h1-5,7,10H,6,8-9,22H2/b11-5+
InChIKeyBARIKXIQOUAEGO-VZUCSPMQSA-N
XLogP2.35
TPSA95.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
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]-7-fluoroisoindol-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]-7-fluoroisoindol-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]-7-fluoroisoindol-1-one (CID 139510641) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-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]-7-fluoroisoindol-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]-7-fluoroisoindol-1-one is NC/C(=C\F)Cn1ncn(Cc2ccc(-c3cc(F)c4c(c3)C=NC4=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]-7-fluoroisoindol-1-one?
The InChIKey is BARIKXIQOUAEGO-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H15F2N5O2S/c20-5-11(6-22)8-26-19(28)25(10-24-26)9-14-1-2-16(29-14)12-3-13-7-23-18(27)17(13)15(21)4-12/h1-5,7,10H,6,8-9,22H2/b11-5+.
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]-7-fluoroisoindol-1-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-7-fluoroisoindol-1-one has a molecular weight of 415.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 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]-7-fluoroisoindol-1-one is sourced from PubChem (CID 139510641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).