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215868-81-8 molecular structure
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(1-ethyl-1H-1,2,4-triazol-5-yl)methanol

ChemBase ID: 65800
Molecular Formular: C5H9N3O
Molecular Mass: 127.14446
Monoisotopic Mass: 127.07456192
SMILES and InChIs

SMILES:
n1c(n(nc1)CC)CO
Canonical SMILES:
OCc1ncnn1CC
InChI:
InChI=1S/C5H9N3O/c1-2-8-5(3-9)6-4-7-8/h4,9H,2-3H2,1H3
InChIKey:
ZQYXCGFXZPLEKX-UHFFFAOYSA-N

Cite this record

CBID:65800 http://www.chembase.cn/molecule-65800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-ethyl-1H-1,2,4-triazol-5-yl)methanol
IUPAC Traditional name
(2-ethyl-1,2,4-triazol-3-yl)methanol
Synonyms
(1-Ethyl-1H-1,2,4-triazol-5-yl)methanol
CAS Number
215868-81-8
MDL Number
MFCD09966168
PubChem SID
162031539
PubChem CID
11412385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11412385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.817529  H Acceptors
H Donor LogD (pH = 5.5) -0.6228136 
LogD (pH = 7.4) -0.6227896  Log P -0.62278914 
Molar Refractivity 45.027 cm3 Polarizability 12.365314 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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