[4-methyl-5-(piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 309161
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1(c(nnc1CO)C1CNCCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCCNC1
• InChI: InChI=1S/C9H16N4O/c1-13-8(6-14)11-12-9(13)7-3-2-4-10-5-7/h7,10,14H,2-6H2,1H3
• InChIKey: UWCBIITVPHFKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22370140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3775077
• LogD (pH = 7.4): -3.3448966
• Log P: -1.1936331
• Molar Refractivity: 54.9869 cm^3
• Polarizability: 20.432297 Å^3
• Polar Surface Area: 62.97 Å^2