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157124-41-9 molecular structure
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4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenol

ChemBase ID: 25034
Molecular Formular: C8H8N4O
Molecular Mass: 176.17532
Monoisotopic Mass: 176.0698109
SMILES and InChIs

SMILES:
n1(nnnc1C)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)n1nnnc1C
InChI:
InChI=1S/C8H8N4O/c1-6-9-10-11-12(6)7-2-4-8(13)5-3-7/h2-5,13H,1H3
InChIKey:
GYQZGPBQMWZVLQ-UHFFFAOYSA-N

Cite this record

CBID:25034 http://www.chembase.cn/molecule-25034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenol
IUPAC Traditional name
4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenol
Synonyms
4-(5-Methyl-1H-tetrazol-1-yl)phenol
CAS Number
157124-41-9
MDL Number
MFCD08691475
PubChem SID
160988341
PubChem CID
16765168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16765168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.476863  H Acceptors
H Donor LogD (pH = 5.5) 0.83016473 
LogD (pH = 7.4) 0.8298078  Log P 0.83016956 
Molar Refractivity 49.4145 cm3 Polarizability 18.03146 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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