2-(dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol

• ChemBase ID: 308267
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(nc(n1)C)C)C(CO)C
• Canonical SMILES: OCC(n1nc(nc1C)C)C
• InChI: InChI=1S/C7H13N3O/c1-5(4-11)10-7(3)8-6(2)9-10/h5,11H,4H2,1-3H3
• InChIKey: NMMHSVSXQKZFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-1-yl)propan-1-ol
• Synonyms: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-propanol

Database IDs

• CAS Number: 1060817-28-8
• MDL Number: MFCD11053946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11084938
• LogD (pH = 7.4): 0.111698
• Log P: 0.11170884
• Molar Refractivity: 53.9117 cm^3
• Polarizability: 15.871927 Å^3
• Polar Surface Area: 50.94 Å^2