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

C17H16FN7O2S — CID 139510742

IUPAC2-[(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
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(C4=NCON4)cc3)s2)c1=O
InChIInChI=1S/C17H16FN7O2S/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/h1-5,7,9H,6,8,10,19H2,(H,21,23)/b11-5+
InChIKeyLQABEFAQCHPMTO-VZUCSPMQSA-N
MW401.43 g/mol
LogP1.21
Rot. Bonds6

About 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

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 (PubChem CID 139510742) has the molecular formula C17H16FN7O2S and a molecular weight of 401.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139510742
Molecular FormulaC17H16FN7O2S
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Name2-[(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
SMILESNC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(C4=NCON4)cc3)s2)c1=O
InChIInChI=1S/C17H16FN7O2S/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/h1-5,7,9H,6,8,10,19H2,(H,21,23)/b11-5+
InChIKeyLQABEFAQCHPMTO-VZUCSPMQSA-N
XLogP1.21
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510851
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]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139575181
(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
[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
CID 139558017
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride
CID 139510850
[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride
CID 139558016
1-[(4-Ethylphenyl)methyl]-3-(5-prop-1-en-2-yl-1,3-thiazol-2-yl)urea
CID 141683129
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;methane;hydrochloride
CID 161446367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC/C(=C\F)Cn1ncn(-c2ncc(-c3ccc(C4=NCON4)cc3)s2)c1=O.
What is the InChIKey of 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?
The InChIKey is LQABEFAQCHPMTO-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H16FN7O2S/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/h1-5,7,9H,6,8,10,19H2,(H,21,23)/b11-5+.
What are the key properties of 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?
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 has a molecular weight of 401.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 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-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 139510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).