Home > Compound List > Compound details
MFCD02168478 molecular structure
click picture or here to close

1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

ChemBase ID: 270112
Molecular Formular: C10H8ClN3O2
Molecular Mass: 237.64242
Monoisotopic Mass: 237.03050419
SMILES and InChIs

SMILES:
n1(nnc(c1C)C(=O)O)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1n1nnc(c1C)C(=O)O
InChI:
InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-5-3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
InChIKey:
LFEXQNUUUHXDEE-UHFFFAOYSA-N

Cite this record

CBID:270112 http://www.chembase.cn/molecule-270112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
IUPAC Traditional name
1-(2-chlorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
Synonyms
1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
MDL Number
MFCD02168478
PubChem SID
164326022
PubChem CID
838345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68826 external link Add to cart Please log in.
Data Source Data ID
PubChem 838345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8475552  H Acceptors
H Donor LogD (pH = 5.5) -0.07457429 
LogD (pH = 7.4) -0.9649496  Log P 2.5252278 
Molar Refractivity 59.6154 cm3 Polarizability 22.575668 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
165 - 167°C expand Show data source
Hydrophobicity(logP)
2.502 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle