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

C17H14FN7O2S — CID 139575181

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ncon4)cc3)s2)c1=O
InChIInChI=1S/C17H14FN7O2S/c18-5-11(6-19)8-25-17(26)24(9-22-25)16-20-7-14(28-16)12-1-3-13(4-2-12)15-21-10-27-23-15/h1-5,7,9-10H,6,8,19H2/b11-5+
InChIKeyPUIOVCBXEKXIMJ-VZUCSPMQSA-N
MW399.41 g/mol
LogP2.02
Rot. Bonds6

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 139575181) has the molecular formula C17H14FN7O2S and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID139575181
Molecular FormulaC17H14FN7O2S
Molecular Weight399.41 g/mol
Exact Mass399.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ncon4)cc3)s2)c1=O
InChIInChI=1S/C17H14FN7O2S/c18-5-11(6-19)8-25-17(26)24(9-22-25)16-20-7-14(28-16)12-1-3-13(4-2-12)15-21-10-27-23-15/h1-5,7,9-10H,6,8,19H2/b11-5+
InChIKeyPUIOVCBXEKXIMJ-VZUCSPMQSA-N
XLogP2.02
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[4-(1,3-Thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139328654
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510597
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510674
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510742
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510893
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 159044595
(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine
CID 169323712
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 159044594

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (CID 139575181) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(-c4ncon4)cc3)s2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is PUIOVCBXEKXIMJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H14FN7O2S/c18-5-11(6-19)8-25-17(26)24(9-22-25)16-20-7-14(28-16)12-1-3-13(4-2-12)15-21-10-27-23-15/h1-5,7,9-10H,6,8,19H2/b11-5+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 399.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139575181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).