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52497-33-3 molecular structure
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2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

ChemBase ID: 143751
Molecular Formular: C6H11N3O
Molecular Mass: 141.17104
Monoisotopic Mass: 141.09021199
SMILES and InChIs

SMILES:
Cc1nc(n(n1)CCO)C
Canonical SMILES:
Cc1nc(nn1CCO)C
InChI:
InChI=1S/C6H11N3O/c1-5-7-6(2)9(8-5)3-4-10/h10H,3-4H2,1-2H3
InChIKey:
AUQNRKJSLNRCKH-UHFFFAOYSA-N

Cite this record

CBID:143751 http://www.chembase.cn/molecule-143751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-ol
IUPAC Traditional name
2-(dimethyl-1,2,4-triazol-1-yl)ethanol
Synonyms
2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)ethanol
2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethanol
CAS Number
52497-33-3
MDL Number
MFCD10686576
PubChem SID
162237968
PubChem CID
28064798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28064798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.38906  H Acceptors
H Donor LogD (pH = 5.5) -0.29969957 
LogD (pH = 7.4) -0.2987972  Log P -0.29878566 
Molar Refractivity 49.4929 cm3 Polarizability 14.043563 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C6H11N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00162 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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