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

C19H21ClFN5O2 — CID 139510662

IUPAC5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
SMILESCc1cc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cn(C)c1=O.Cl
InChIInChI=1S/C19H20FN5O2.ClH/c1-13-6-16(11-23(2)18(13)26)15-4-3-5-17(7-15)24-12-22-25(19(24)27)10-14(8-20)9-21;/h3-8,11-12H,9-10,21H2,1-2H3;1H/b14-8+;
InChIKeyCXACPMQHIHBJOU-XHIXCECLSA-N
MW405.86 g/mol
LogP1.94
Rot. Bonds5

About 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

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 (PubChem CID 139510662) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
PubChem CID139510662
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name5-[3-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]-1,3-dimethylpyridin-2-one;hydrochloride
SMILESCc1cc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cn(C)c1=O.Cl
InChIInChI=1S/C19H20FN5O2.ClH/c1-13-6-16(11-23(2)18(13)26)15-4-3-5-17(7-15)24-12-22-25(19(24)27)10-14(8-20)9-21;/h3-8,11-12H,9-10,21H2,1-2H3;1H/b14-8+;
InChIKeyCXACPMQHIHBJOU-XHIXCECLSA-N
XLogP1.94
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510982
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-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-3-methylphenyl)-1,2,4-triazol-3-one;methane
CID 158820436
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510758
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
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
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
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-[6-(4-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;hydrochloride
CID 139510790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cccc(-n3cnn(C/C(=C/F)CN)c3=O)c2)cn(C)c1=O.Cl.
What is the InChIKey of 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?
The InChIKey is CXACPMQHIHBJOU-XHIXCECLSA-N. The full InChI is InChI=1S/C19H20FN5O2.ClH/c1-13-6-16(11-23(2)18(13)26)15-4-3-5-17(7-15)24-12-22-25(19(24)27)10-14(8-20)9-21;/h3-8,11-12H,9-10,21H2,1-2H3;1H/b14-8+;.
What are the key properties of 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?
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 has a molecular weight of 405.86 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139510662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).