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rel-(2S,4S)-Terconazole

CAT: 0572-TRC-T110605-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T110605-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1486497-66-8
Synonyms
Piperazine, 1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-, rel- (ACI); rel-1-[4-[[(2R,4R)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]
Hazard Statement
No Data Available
Smiles
CC(C)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2
Molecular Formula
C26 H31 Cl2 N5 O3
Molecular Weight
532.462
InChI
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26+/m1/s1
Additionnal Information
IUPAC name: 1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
Shipping Conditions
Room Temperature

Chemical Information

6Smo7LX388
CAS Number1486497-66-8
PubChem CID44450696
IUPAC Name1-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.5
XLogP4.8
Topological Polar Surface Area64.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity692
SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26+/m0/s1
InChIKey
BLSQLHNBWJLIBQ-JYFHCDHNSA-N
Chemical Structure
2D Structure
2D structure of 6Smo7LX388
CAS: 1486497-66-8
CID: 44450696
Formula: C26H31Cl2N5O3
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass531.1803953
Monoisotopic Mass531.1803953
Topological Polar Surface Area64.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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