chempirical

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

C22H27N5O2CAS 106461-41-0393.49 g/mol

Open in Covalent MOL file
NNNNNOHO
PhenolTertiary amine

Properties

Molecular formula
C22H27N5O2
Molar mass
393.49 g/mol
Exact mass
393.2165 Da
Melting point
76–78 °C
logP
3.04Crippen estimate
Polar surface area
66.5 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Identifiers

CAS number
106461-41-0
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIKey
FFAQILVGBAELHN-UHFFFAOYSA-N
InChI
InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

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Names and synonyms

4 names
  • 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-
  • T 1330
  • 1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one
  • 2-Butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Work with 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-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-one252964-68-475 % similar Itraconazole84625-61-647 % similar 4-[4-(1-Methylethyl)-1-piperazinyl]phenol67914-97-041 % similar Posaconazole171228-49-238 % similar 1-Acetyl-4-(4-hydroxyphenyl)piperazine67914-60-736 % similar 4-[4-(4-Aminophenyl)-1-piperazinyl]phenol74853-08-035 % similar 4-[4-(4-Nitrophenyl)-1-piperazinyl]phenol112559-81-634 % similar 1-(4-Hydroxyphenyl)piperazine56621-48-833 % 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-(2-methylpropyl)-3H-1,2,4-triazol-3-one89848-21-5

Elsewhere

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