1-methoxy-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase ID: 243472
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: n1cnn(c1)CC(O)COC
• Canonical SMILES: COCC(Cn1cncn1)O
• InChI: InChI=1S/C6H11N3O2/c1-11-3-6(10)2-9-5-7-4-8-9/h4-6,10H,2-3H2,1H3
• InChIKey: KVTJWIRARMEXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19603548
• PubChem SID: 164299382
• PubChem CID: 63929431

CALCULATED PROPERTIES

• Acid pKa: 13.927576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9629573
• LogD (pH = 7.4): -0.9627273
• Log P: -0.9627242
• Molar Refractivity: 51.1415 cm^3
• Polarizability: 14.93923 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.497

Product Information

• Purity: 95%