2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase ID: 17251
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(nc(nc1C)C)CC(=O)O
• Canonical SMILES: Cc1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C6H9N3O2/c1-4-7-5(2)9(8-4)3-6(10)11/h3H2,1-2H3,(H,10,11)
• InChIKey: HUUAJCXSNXEPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (dimethyl-1,2,4-triazol-1-yl)acetic acid
• Synonyms: (3,5-Dimethyl-1H-1,2,4-triazol-1-yl)acetic acid; 2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)acetic acid; (3,5-Dimethyl-[1,2,4]triazol-1-yl)-acetic acid

Database IDs

• CAS Number: 684249-99-8; 684249-99-8
• MDL Number: MFCD05864548; MFCDN/A5864548
• PubChem SID: 160980558
• PubChem CID: 6484265

CALCULATED PROPERTIES

• Acid pKa: 3.6478093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1680708
• LogD (pH = 7.4): -3.5269341
• Log P: -0.5128252
• Molar Refractivity: 49.2852 cm^3
• Polarizability: 14.098702 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.059

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%