chempirical

Butoconazole

C19H17Cl3N2SCAS 64872-76-0411.77 g/mol

Open in Covalent MOL file
ClNNSClCl
Aryl halideSulfide

Properties

Molecular formula
C19H17Cl3N2S
Molar mass
411.77 g/mol
Exact mass
410.0178 Da
Melting point
68–70.5 °C
logP
6.64Crippen estimate
Polar surface area
17.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
64872-76-0
SMILES
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey
SWLMUYACZKCSHZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-
  • 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (±)-
  • 1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole
  • Butaconazole
  • 1-[2-(2,6-Dichlorophenylthio)-4-(4-chlorophenyl)-n-butyl]imidazole

Work with Butoconazole

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

Butoconazole nitrate64872-77-178 % similar 1-[2-Chloro-4-(4-chlorophenyl)butyl]-1H-imidazole67085-12-559 % similar α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol67085-11-458 % similar Econazole27220-47-950 % similar (±)-α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol24155-42-848 % similar Fenticonazole72479-26-645 % similar Isoconazole27523-40-645 % similar Sulconazole nitrate61318-91-043 % similar

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

Elsewhere

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