2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

C18H15FN6O2S — CID 154597578

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ccon4)cc3)s2)c1=O
InChIInChI=1S/C18H15FN6O2S/c19-7-12(8-20)10-25-18(26)24(11-22-25)17-21-9-16(28-17)14-3-1-13(2-4-14)15-5-6-27-23-15/h1-7,9,11H,8,10,20H2/b12-7+
InChIKeyPLCAYUJGKJPKOO-KPKJPENVSA-N
MW398.42 g/mol
LogP2.62
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 154597578) has the molecular formula C18H15FN6O2S and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID154597578
Molecular FormulaC18H15FN6O2S
Molecular Weight398.42 g/mol
Exact Mass398.10
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ccon4)cc3)s2)c1=O
InChIInChI=1S/C18H15FN6O2S/c19-7-12(8-20)10-25-18(26)24(11-22-25)17-21-9-16(28-17)14-3-1-13(2-4-14)15-5-6-27-23-15/h1-7,9,11H,8,10,20H2/b12-7+
InChIKeyPLCAYUJGKJPKOO-KPKJPENVSA-N
XLogP2.62
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (CID 154597578) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ccon4)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is PLCAYUJGKJPKOO-KPKJPENVSA-N. The full InChI is InChI=1S/C18H15FN6O2S/c19-7-12(8-20)10-25-18(26)24(11-22-25)17-21-9-16(28-17)14-3-1-13(2-4-14)15-5-6-27-23-15/h1-7,9,11H,8,10,20H2/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 398.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2-oxazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 154597578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).