2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one

C11H12BrFN4OS — CID 146195768

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(Br)s2)c1=O
InChIInChI=1S/C11H12BrFN4OS/c12-10-2-1-9(19-10)6-16-7-15-17(11(16)18)5-8(3-13)4-14/h1-3,7H,4-6,14H2/b8-3-
InChIKeyWBMMJLIYZRARLK-BAQGIRSFSA-N
MW347.21 g/mol
LogP1.73
Rot. Bonds5

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 146195768) has the molecular formula C11H12BrFN4OS and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
PubChem CID146195768
Molecular FormulaC11H12BrFN4OS
Molecular Weight347.21 g/mol
Exact Mass345.99
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
SMILESNC/C(=C/F)Cn1ncn(Cc2ccc(Br)s2)c1=O
InChIInChI=1S/C11H12BrFN4OS/c12-10-2-1-9(19-10)6-16-7-15-17(11(16)18)5-8(3-13)4-14/h1-3,7H,4-6,14H2/b8-3-
InChIKeyWBMMJLIYZRARLK-BAQGIRSFSA-N
XLogP1.73
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one (CID 146195768) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one is NC/C(=C/F)Cn1ncn(Cc2ccc(Br)s2)c1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is WBMMJLIYZRARLK-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H12BrFN4OS/c12-10-2-1-9(19-10)6-16-7-15-17(11(16)18)5-8(3-13)4-14/h1-3,7H,4-6,14H2/b8-3-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 347.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146195768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).