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3273-14-1 molecular structure
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2-(1H-1,2,4-triazol-1-yl)ethan-1-ol

ChemBase ID: 53469
Molecular Formular: C4H7N3O
Molecular Mass: 113.11788
Monoisotopic Mass: 113.05891186
SMILES and InChIs

SMILES:
n1cnn(c1)CCO
Canonical SMILES:
OCCn1cncn1
InChI:
InChI=1S/C4H7N3O/c8-2-1-7-4-5-3-6-7/h3-4,8H,1-2H2
InChIKey:
CLVALLQETQTQMV-UHFFFAOYSA-N

Cite this record

CBID:53469 http://www.chembase.cn/molecule-53469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,2,4-triazol-1-yl)ethan-1-ol
IUPAC Traditional name
2-(1,2,4-triazol-1-yl)ethanol
Synonyms
2-(1H-1,2,4-Triazol-1-yl)ethan-1-ol
2-(1H-1,2,4-triazol-1-yl)ethanol
CAS Number
3273-14-1
MDL Number
MFCD00607979
PubChem SID
162058232
PubChem CID
550925

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.384866  H Acceptors
H Donor LogD (pH = 5.5) -0.97575057 
LogD (pH = 7.4) -0.97551876  Log P -0.9755158 
Molar Refractivity 40.4278 cm3 Polarizability 10.547506 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)
Hydrophobicity(logP)
-1.435 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
>95% expand Show data source
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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