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Alprazolam Impurity 29

CAT: 1299-RM-A122629-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A122629-01Size:10 mg
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CAS Number
38150-27-5
Synonyms
(5-chloro-2- (3- (hydroxymethyl) -5-methyl-4H-1,2,4-triazol-4-yl) phenyl) (phenyl) methanone
Molecular Formula
C17H14ClN3O2
Molecular Weight
327.77
Target Alternative Name
Alprazolam

Chemical Information

(5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone

not a hemoglobin; alprazolam metabolite; structure in first source

CAS Number38150-27-5
PubChem CID170010
IUPAC Name[5-chloro-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
Molecular FormulaC17H14ClN3O2
Molecular Weight327.8
XLogP2.6
Topological Polar Surface Area68
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity417
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CO
InChI
InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3
InChIKey
UZEKJKOIIZBJFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CAS: 38150-27-5
CID: 170010
Formula: C17H14ClN3O2
MW: 327.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.8
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass327.0774544
Monoisotopic Mass327.0774544
Topological Polar Surface Area68 Ų
Heavy Atom Count23
Formal Charge0
Complexity417
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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