(1-propyl-1H-1,2,4-triazol-5-yl)methanol

• ChemBase ID: 811122
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: C(O)c1n(ncn1)CCC
• Canonical SMILES: CCCn1ncnc1CO
• InChI: InChI=1S/C6H11N3O/c1-2-3-9-6(4-10)7-5-8-9/h5,10H,2-4H2,1H3
• InChIKey: OUXGHJCAIAMWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC Traditional name: (2-propyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (2-PROPYL-2H-[1,2,4]TRIAZOL-3-YL)-METHANOL

Database IDs

• CAS Number: 202931-85-9

CALCULATED PROPERTIES

• Acid pKa: 13.817261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10029109
• LogD (pH = 7.4): -0.10026721
• Log P: -0.10026673
• Molar Refractivity: 49.551 cm^3
• Polarizability: 14.191419 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%