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845885-94-1 molecular structure
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1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

ChemBase ID: 92909
Molecular Formular: C11H10BrN3O2
Molecular Mass: 296.12
Monoisotopic Mass: 294.99563858
SMILES and InChIs

SMILES:
n1(Cc2ccc(cc2)Br)nnc(c1C)C(=O)O
Canonical SMILES:
OC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
InChI:
InChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKey:
FJFFHBYCFJNIAV-UHFFFAOYSA-N

Cite this record

CBID:92909 http://www.chembase.cn/molecule-92909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
IUPAC Traditional name
1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
Synonyms
1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid 97%
CAS Number
845885-94-1
MDL Number
MFCD06659088
PubChem SID
162079607
PubChem CID
2794828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.854853  H Acceptors
H Donor LogD (pH = 5.5) 0.1627233 
LogD (pH = 7.4) -0.7331263  Log P 2.7564504 
Molar Refractivity 77.5877 cm3 Polarizability 24.673925 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)
Melting Point
191.6-192.6°C expand Show data source
Storage Warning
Irritant/Flammable expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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