1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl methanesulfonate

2.1.2 InChI

InChI=1S/C15H17Cl2N3O4S/c1-25(21,22)24-7-11-5-15(23-6-11,8-20-10-18-9-19-20)13-3-2-12(16)4-14(13)17/h2-4,9-11H,5-8H2,1H3/t11-,15-/m0/s1

2.1.3 InChI Key

APVVOXPJMFTGBN-NHYWBVRUSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OCC1CC(OC1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

2.1.5 Isomeric SMILES

CS(=O)(=O)OC[C@H]1C[C@](OC1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos025401515

2. Ac-20383

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇Cl₂N₃O₄S
Molecular Weight	406.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	405.0316826 g/mol
Monoisotopic Mass	405.0316826 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	562
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

[(3S,5R)-5-(2,4-Dichlorophenyl)-5-(1,2,4-Triazol-1-Ylmethyl)Oxolan-3-Yl]Methyl Methanesulfonate