chempirical

1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-

C14H15Cl2N3O5SCAS 67914-86-7408.25 g/mol

Open in Covalent MOL file
SOOOONNNClClO
AcetalAryl halideEtherSulfonate ester

Properties

Molecular formula
C14H15Cl2N3O5S
Molar mass
408.25 g/mol
Exact mass
407.0109 Da
Melting point
98 °C
logP
1.83Crippen estimate
Polar surface area
92.5 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
67914-86-7
SMILES
CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey
QIMASXGTWQEFGS-JOYKWEQTNA-N
InChI
InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/s2

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Names and synonyms

2 names
  • 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate (ester), cis-
  • 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, methanesulfonate (ester), (2R,4R)-rel-

Work with 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-

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

Propiconazole60207-90-171 % similar Terconazole67915-31-560 % similar Azaconazole60207-31-059 % similar Difenoconazole119446-68-356 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-134071-44-654 % similar Itraconazole84625-61-652 % similar Hexaconazole79983-71-446 % similar 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane60207-89-843 % similar

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

Elsewhere

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