2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane

C14H18BrFN4O — CID 158820436

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
SMILESC.Cc1cc(-n2cnn(C/C(=C\F)CN)c2=O)ccc1Br
InChIInChI=1S/C13H14BrFN4O.CH4/c1-9-4-11(2-3-12(9)14)18-8-17-19(13(18)20)7-10(5-15)6-16;/h2-5,8H,6-7,16H2,1H3;1H4/b10-5-;
InChIKeyIVUMAOAJIAEHLS-WIMVAJRLSA-N
MW357.23 g/mol
LogP2.55
Rot. Bonds4

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane (PubChem CID 158820436) has the molecular formula C14H18BrFN4O and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
PubChem CID158820436
Molecular FormulaC14H18BrFN4O
Molecular Weight357.23 g/mol
Exact Mass356.06
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
SMILESC.Cc1cc(-n2cnn(C/C(=C\F)CN)c2=O)ccc1Br
InChIInChI=1S/C13H14BrFN4O.CH4/c1-9-4-11(2-3-12(9)14)18-8-17-19(13(18)20)7-10(5-15)6-16;/h2-5,8H,6-7,16H2,1H3;1H4/b10-5-;
InChIKeyIVUMAOAJIAEHLS-WIMVAJRLSA-N
XLogP2.55
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
CID 139510662
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
N-[4-[3-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide;hydrochloride
CID 139512867
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510869
2-[4-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-2-pyridinyl]acetamide
CID 175346069
[2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510612
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-methyl-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]-1,2,4-triazol-3-one;methane
CID 158652670
[(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-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511043
N-[4-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-4-pyridinyl]-2-pyridinyl]acetamide
CID 139510684
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclononyl-1,2,4-triazol-3-one
CID 139574755
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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane (CID 158820436) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane is C.Cc1cc(-n2cnn(C/C(=C\F)CN)c2=O)ccc1Br.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane?
The InChIKey is IVUMAOAJIAEHLS-WIMVAJRLSA-N. The full InChI is InChI=1S/C13H14BrFN4O.CH4/c1-9-4-11(2-3-12(9)14)18-8-17-19(13(18)20)7-10(5-15)6-16;/h2-5,8H,6-7,16H2,1H3;1H4/b10-5-;.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane has a molecular weight of 357.23 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane is sourced from PubChem (CID 158820436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).