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36916-19-5 molecular structure
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4-(2-benzoyl-4-chlorophenyl)-3-methyl-4H-1,2,4-triazole

ChemBase ID: 164462
Molecular Formular: C16H12ClN3O
Molecular Mass: 297.73898
Monoisotopic Mass: 297.0668897
SMILES and InChIs

SMILES:
c1cc(cc(c1n1c(nnc1)C)C(=O)c1ccccc1)Cl
Canonical SMILES:
Clc1ccc(c(c1)C(=O)c1ccccc1)n1cnnc1C
InChI:
InChI=1S/C16H12ClN3O/c1-11-19-18-10-20(11)15-8-7-13(17)9-14(15)16(21)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey:
VUIFLGOWWHHEKJ-UHFFFAOYSA-N

Cite this record

CBID:164462 http://www.chembase.cn/molecule-164462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-benzoyl-4-chlorophenyl)-3-methyl-4H-1,2,4-triazole
IUPAC Traditional name
4-(2-benzoyl-4-chlorophenyl)-3-methyl-1,2,4-triazole
Synonyms
[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone
5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone
CAS Number
36916-19-5
PubChem SID
162258597
PubChem CID
12246016

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C369550 external link Add to cart
PubChem 12246016 external link
Data Source Data ID Price
TRC
C369550 external link Add to cart Please log in.
Data Source Data ID
PubChem 12246016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9630114  LogD (pH = 7.4) 1.9635925 
Log P 1.9636  Molar Refractivity 94.0436 cm3
Polarizability 31.802628 Å3 Polar Surface Area 47.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C369550 external link
An impurity of Alprazolam (A575650).

REFERENCES

REFERENCES

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  • • Cho, M., et al.: J. Med. Chem., 29, 1346 (1986)
  • • Hall, M., et al.: J. Anal. Toxicol., 19, 511 (1986)
  • • Nudelman, N., et al.: J. Pharm. Sci., 84, 998 (1986)
  • • Yuan, R., et al.: J. Clin. Pharmacol., 39, 1109 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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