2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one

C20H19FN6O2 — CID 139511063

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2(c3ncon3)C=CC=C(c3ccccc3)C2)c1=O
InChIInChI=1S/C20H19FN6O2/c21-10-15(11-22)12-27-19(28)26(13-24-27)20(18-23-14-29-25-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2/b15-10+
InChIKeyXKNFHTIUSANIAH-XNTDXEJSSA-N
MW394.41 g/mol
LogP2.03
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one (PubChem CID 139511063) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
PubChem CID139511063
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2(c3ncon3)C=CC=C(c3ccccc3)C2)c1=O
InChIInChI=1S/C20H19FN6O2/c21-10-15(11-22)12-27-19(28)26(13-24-27)20(18-23-14-29-25-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2/b15-10+
InChIKeyXKNFHTIUSANIAH-XNTDXEJSSA-N
XLogP2.03
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
CID 139510813
1-Methyl-3-[1-(1,2,4-oxadiazol-3-yl)-2-phenylethyl]-1-propylurea
CID 138006983

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one (CID 139511063) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2(c3ncon3)C=CC=C(c3ccccc3)C2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
The InChIKey is XKNFHTIUSANIAH-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H19FN6O2/c21-10-15(11-22)12-27-19(28)26(13-24-27)20(18-23-14-29-25-18)8-4-7-17(9-20)16-5-2-1-3-6-16/h1-8,10,13-14H,9,11-12,22H2/b15-10+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one has a molecular weight of 394.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[1-(1,2,4-oxadiazol-3-yl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139511063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).