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38150-27-5 molecular structure
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[4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol

ChemBase ID: 170861
Molecular Formular: C17H14ClN3O2
Molecular Mass: 327.76496
Monoisotopic Mass: 327.07745438
SMILES and InChIs

SMILES:
c1cc(cc(c1n1c(nnc1C)CO)C(=O)c1ccccc1)Cl
Canonical SMILES:
OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C
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

Cite this record

CBID:170861 http://www.chembase.cn/molecule-170861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol
IUPAC Traditional name
[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
Synonyms
[5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenylmethanone
2-[3-(Hydroxymethyl)-5-methyl-4-triazolyl]-5-chlorobenzophenone
CAS Number
38150-27-5
PubChem SID
164226771
PubChem CID
170010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H947950 external link Add to cart
PubChem 170010 external link
Data Source Data ID Price
TRC
H947950 external link Add to cart Please log in.
Data Source Data ID
PubChem 170010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.801037  H Acceptors
H Donor LogD (pH = 5.5) 1.3905975 
LogD (pH = 7.4) 1.3907973  Log P 1.3908 
Molar Refractivity 100.1865 cm3 Polarizability 34.26619 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
118-120°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947950 external link
An impurity of Alprazolam (A575650).

REFERENCES

REFERENCES

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  • • Nudelman, N., et al.: J. Pharm. Sci., 91, 1274 (2002)
  • • Marin, A., et al.: Anal. Chem., 77, 471 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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