chempirical

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

C23H29N5O2CAS 252964-68-4407.52 g/mol

Open in Covalent MOL file
NNNNNOO
EtherTertiary amine

Properties

Molecular formula
C23H29N5O2
Molar mass
407.52 g/mol
Exact mass
407.2321 Da
Melting point
189–191 °C
logP
3.34Crippen estimate
Polar surface area
55.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6

Identifiers

CAS number
252964-68-4
SMILES
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O
InChIKey
IVIVGYTUQVJVPF-UHFFFAOYSA-N
InChI
InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3

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Names and synonyms

2 names
  • 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-
  • 2-Butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Work with 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-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-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one106461-41-075 % similar Itraconazole84625-61-650 % similar 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(2-methylpropyl)-3H-1,2,4-triazol-3-one89848-21-548 % similar Posaconazole171228-49-239 % similar 4-[4-(4-Methoxyphenyl)-1-piperazinyl]benzenamine74852-62-339 % similar 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-237 % similar 1-(4-Methoxyphenyl)piperazine38212-30-537 % similar N-(4-Methoxyphenyl)piperazine dihydrochloride38869-47-535 % similar

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

Elsewhere

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