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56015-92-0 molecular structure
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5-(2-chlorophenyl)-1H-1,2,4-triazole

ChemBase ID: 250515
Molecular Formular: C8H6ClN3
Molecular Mass: 179.60634
Monoisotopic Mass: 179.02502489
SMILES and InChIs

SMILES:
c1(ncn[nH]1)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1c1ncn[nH]1
InChI:
InChI=1S/C8H6ClN3/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKey:
HUJUBANPLITKPV-UHFFFAOYSA-N

Cite this record

CBID:250515 http://www.chembase.cn/molecule-250515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chlorophenyl)-1H-1,2,4-triazole
IUPAC Traditional name
3-(2-chlorophenyl)-2H-1,2,4-triazole
Synonyms
5-(2-chlorophenyl)-1H-1,2,4-triazole
CAS Number
56015-92-0
MDL Number
MFCD07352278
PubChem SID
164306425
PubChem CID
7131177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14868 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.131872  H Acceptors
H Donor LogD (pH = 5.5) 2.2186646 
LogD (pH = 7.4) 2.1478207  Log P 2.2197251 
Molar Refractivity 58.8259 cm3 Polarizability 18.402964 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
2.297 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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