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66297-54-9 molecular structure
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4-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 232042
Molecular Formular: C9H9N3OS
Molecular Mass: 207.25226
Monoisotopic Mass: 207.04663292
SMILES and InChIs

SMILES:
n1(c(nnc1)S)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1n1cnnc1S
InChI:
InChI=1S/C9H9N3OS/c1-13-8-5-3-2-4-7(8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14)
InChIKey:
QRAKHSMJURHRMO-UHFFFAOYSA-N

Cite this record

CBID:232042 http://www.chembase.cn/molecule-232042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-(2-methoxyphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-(2-Methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS Number
66297-54-9
MDL Number
MFCD03988199
PubChem SID
164287952
PubChem CID
2433152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06166 external link Add to cart Please log in.
Data Source Data ID
PubChem 2433152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.660547  H Acceptors
H Donor LogD (pH = 5.5) 0.68151987 
LogD (pH = 7.4) 0.50113255  Log P 0.6845 
Molar Refractivity 68.1689 cm3 Polarizability 22.121803 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
204 - 206°C expand Show data source
Hydrophobicity(logP)
1.608 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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