2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one

C18H17FN4O2 — CID 11631475

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C18H17FN4O2/c1-20-10-13-2-8-16(9-3-13)22-12-21-23(18(22)25)11-17(24)14-4-6-15(19)7-5-14/h2-9,12,20H,10-11H2,1H3
InChIKeyOVWIQQJGTLYHJF-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.78
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one

2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 11631475) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID11631475
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C18H17FN4O2/c1-20-10-13-2-8-16(9-3-13)22-12-21-23(18(22)25)11-17(24)14-4-6-15(19)7-5-14/h2-9,12,20H,10-11H2,1H3
InChIKeyOVWIQQJGTLYHJF-UHFFFAOYSA-N
XLogP1.78
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(methylaminomethyl)phenyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 11652474
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one
CID 11649936
tert-butyl N-methyl-N-[[4-[1-[2-(4-methylphenyl)-2-oxoethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
CID 11532183
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
N,N-dimethyl-4-(methylaminomethyl)benzamide
CID 155590632
N-[(3,4-dichlorophenyl)methyl]-2-[4-(5-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156798054
1-(4-fluorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846469
N-[(4-carbamoylphenyl)methyl]-3-(4-fluorophenyl)imidazole-4-carboxamide
CID 47007581
N-[(4-fluorophenyl)methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9270477
2-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)ethanone
CID 82101505
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 82104492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one (CID 11631475) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one is CNCc1ccc(-n2cnn(CC(=O)c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is OVWIQQJGTLYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-20-10-13-2-8-16(9-3-13)22-12-21-23(18(22)25)11-17(24)14-4-6-15(19)7-5-14/h2-9,12,20H,10-11H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 340.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).