2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one

C12H11BrF2N4O — CID 139513098

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C12H11BrF2N4O/c13-9-1-2-11(10(15)3-9)18-7-17-19(12(18)20)6-8(4-14)5-16/h1-4,7H,5-6,16H2/b8-4+
InChIKeySBLRXNPHVZPBFL-XBXARRHUSA-N
MW345.15 g/mol
LogP1.75
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one (PubChem CID 139513098) has the molecular formula C12H11BrF2N4O and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
PubChem CID139513098
Molecular FormulaC12H11BrF2N4O
Molecular Weight345.15 g/mol
Exact Mass344.01
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(-c2ccc(Br)cc2F)c1=O
InChIInChI=1S/C12H11BrF2N4O/c13-9-1-2-11(10(15)3-9)18-7-17-19(12(18)20)6-8(4-14)5-16/h1-4,7H,5-6,16H2/b8-4+
InChIKeySBLRXNPHVZPBFL-XBXARRHUSA-N
XLogP1.75
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate
CID 175071380
[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175477994
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(3-pyridin-3-ylphenyl)-1,2,4-triazol-3-one;hydrochloride
CID 139511102
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
CID 139511041
N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
CID 139511175
[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511043
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139513004
[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175477988
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one (CID 139513098) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(-c2ccc(Br)cc2F)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one?
The InChIKey is SBLRXNPHVZPBFL-XBXARRHUSA-N. The full InChI is InChI=1S/C12H11BrF2N4O/c13-9-1-2-11(10(15)3-9)18-7-17-19(12(18)20)6-8(4-14)5-16/h1-4,7H,5-6,16H2/b8-4+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one has a molecular weight of 345.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 139513098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).