2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one

C₂₂H₂₇N₅O₂CAS 89848-21-5393.49 g/mol

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Phenol Tertiary amine

Properties

Molecular formula: C₂₂H₂₇N₅O₂
Molar mass: 393.49 g/mol
Exact mass: 393.2165 Da
logP: 2.72Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Identifiers

CAS number

89848-21-5

SMILES

CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O

InChIKey

XPZRNHUZSSKNRD-UHFFFAOYSA-N

InChI

InChI=1S/C22H27N5O2/c1-17(2)15-27-22(29)26(16-23-27)20-5-3-18(4-6-20)24-11-13-25(14-12-24)19-7-9-21(28)10-8-19/h3-10,16-17,28H,11-15H2,1-2H3

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Names and synonyms

1 names

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-

Work with 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one252964-68-448 % similar 4-[4-(1-Methylethyl)-1-piperazinyl]phenol67914-97-042 % similar 1-Acetyl-4-(4-hydroxyphenyl)piperazine67914-60-737 % similar 4-[4-(4-Aminophenyl)-1-piperazinyl]phenol74853-08-036 % similar 4-[4-(4-Nitrophenyl)-1-piperazinyl]phenol112559-81-635 % similar 1-(4-Hydroxyphenyl)piperazine56621-48-834 % similar Itraconazole84625-61-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one106461-41-0

Elsewhere

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