2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one

C27H35FN4O — CID 142335826

IUPAC2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESC=C(Nc1ccccc1)c1cc(F)c(-n2nc(C(C)C)n(C)c2=O)cc1CC(C)CC(C)C
InChIInChI=1S/C27H35FN4O/c1-17(2)13-19(5)14-21-15-25(32-27(33)31(7)26(30-32)18(3)4)24(28)16-23(21)20(6)29-22-11-9-8-10-12-22/h8-12,15-19,29H,6,13-14H2,1-5,7H3
InChIKeyIARIWLCQUTYGSM-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.14
Rot. Bonds9

About 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one

2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 142335826) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
PubChem CID142335826
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC Name2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESC=C(Nc1ccccc1)c1cc(F)c(-n2nc(C(C)C)n(C)c2=O)cc1CC(C)CC(C)C
InChIInChI=1S/C27H35FN4O/c1-17(2)13-19(5)14-21-15-25(32-27(33)31(7)26(30-32)18(3)4)24(28)16-23(21)20(6)29-22-11-9-8-10-12-22/h8-12,15-19,29H,6,13-14H2,1-5,7H3
InChIKeyIARIWLCQUTYGSM-UHFFFAOYSA-N
XLogP6.14
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 134470075
5-fluoro-N-(2-hydroxypropyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxybenzamide
CID 134469972
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
CID 142335818
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
tert-butyl 5-fluoro-4-[4-methyl-5-oxo-3-[(1S)-1-phenylmethoxyethyl]-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 134470316
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
2-(1-cyclohexylethoxy)-N-(2,6-dimethylphenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 134470183
2-[4-(3-ethylpentanoyl)-2-fluoro-5-[(2S)-pentan-2-yl]oxyphenyl]-5-(1-hydroxyethyl)-4-methyl-1,2,4-triazol-3-one
CID 160653861
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470225
[2-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-pent-4-en-2-yloxybenzoyl]amino]-3-methylphenyl]carbamic acid
CID 146483862

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one (CID 142335826) is 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one is C=C(Nc1ccccc1)c1cc(F)c(-n2nc(C(C)C)n(C)c2=O)cc1CC(C)CC(C)C.
What is the InChIKey of 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is IARIWLCQUTYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c1-17(2)13-19(5)14-21-15-25(32-27(33)31(7)26(30-32)18(3)4)24(28)16-23(21)20(6)29-22-11-9-8-10-12-22/h8-12,15-19,29H,6,13-14H2,1-5,7H3.
What are the key properties of 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 450.60 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-anilinoethenyl)-5-(2,4-dimethylpentyl)-2-fluorophenyl]-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 142335826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).