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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 52497-33-3
• MDL Number: MFCD10686576
• PubChem SID: 162237968
• PubChem CID: 28064798

CALCULATED PROPERTIES

• Acid pKa: 15.38906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29969957
• LogD (pH = 7.4): -0.2987972
• Log P: -0.29878566
• Molar Refractivity: 49.4929 cm^3
• Polarizability: 14.043563 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H11N3O

DETAILS

Sigma Aldrich - CBR00162

Other Notes
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