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Terconazole

CAT: 1299-RM-T051500-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T051500-02Size:25 mg
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CAS Number
67915-31-5
Synonyms
1-[4-[[ (2RS,4SR) -2- (2,4-Dichlorophenyl) -2-[ (1H-1,2,4triazol-1-yl) methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-4- (1methylethyl) piperazine
Molecular Formula
C26H31Cl2N5O3
Molecular Weight
532.46
Target Alternative Name
Terconazole
Product Name Synonym
1-[4-[[ (2RS,4SR) -2- (2,4-Dichlorophenyl) -2-[ (1H-1,2,4triazol-1-yl) methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-4- (1methylethyl) piperazine

Chemical Information

Terconazole

(2R,4S)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.

CAS Number67915-31-5
PubChem CID441383
IUPAC Name1-[4-[[(2R,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-OZXSUGGESA-N
Chemical Structure
2D Structure
2D structure of Terconazole
CAS: 67915-31-5
CID: 441383
Formula: C26H31Cl2N5O3
MW: 532.5
Interactive 3D Structure
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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

Alternative Products

CatalogName
BA1672-5.1Terconazole
AR-T04495-01Terconazole-d8
HY-B1790R-01Terconazole (Standard)

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