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68377-33-3 molecular structure
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1-(4-methoxyphenyl)-1H-1,2,4-triazole

ChemBase ID: 277069
Molecular Formular: C9H9N3O
Molecular Mass: 175.18726
Monoisotopic Mass: 175.07456192
SMILES and InChIs

SMILES:
n1(ncnc1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1ncnc1
InChI:
InChI=1S/C9H9N3O/c1-13-9-4-2-8(3-5-9)12-7-10-6-11-12/h2-7H,1H3
InChIKey:
HXCCOAUMJBFQCC-UHFFFAOYSA-N

Cite this record

CBID:277069 http://www.chembase.cn/molecule-277069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-1H-1,2,4-triazole
IUPAC Traditional name
1-(4-methoxyphenyl)-1,2,4-triazole
Synonyms
1-(4-methoxyphenyl)-1H-1,2,4-triazole
1-(4-Methoxyphenyl)-1H-1,2,4-triazole
1-(4-甲氧基苯基)-1H-1,2,4-三唑
CAS Number
68377-33-3
MDL Number
MFCD12407079
PubChem SID
164332979
PubChem CID
11084390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11084390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2147756  LogD (pH = 7.4) 1.2148722 
Log P 1.2148734  Molar Refractivity 50.057 cm3
Polarizability 19.033335 Å3 Polar Surface Area 39.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-98°C expand Show data source
Hydrophobicity(logP)
1.263 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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