(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 244815
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(nnc1C)CO)CCC
• Canonical SMILES: CCCn1c(C)nnc1CO
• InChI: InChI=1S/C7H13N3O/c1-3-4-10-6(2)8-9-7(10)5-11/h11H,3-5H2,1-2H3
• InChIKey: YHEHJNDTUBEPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-methyl-4-propyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol

Database IDs

• MDL Number: MFCD22741253
• PubChem SID: 164300725
• PubChem CID: 71757591

CALCULATED PROPERTIES

• Acid pKa: 13.844268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57419217
• LogD (pH = 7.4): -0.5737933
• Log P: -0.57378805
• Molar Refractivity: 43.9819 cm^3
• Polarizability: 15.955466 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.792

Product Information

• Purity: 95%