3-[(3-amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid

• ChemBase ID: 283739
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(nn(c1)Cc1cc(C(=O)O)ccc1)N
• Canonical SMILES: Nc1ncn(n1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10N4O2/c11-10-12-6-14(13-10)5-7-2-1-3-8(4-7)9(15)16/h1-4,6H,5H2,(H2,11,13)(H,15,16)
• InChIKey: BCBTZNGMENVELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(3-amino-1,2,4-triazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(3-amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD04969620
• PubChem SID: 180669270
• PubChem CID: 19614675

CALCULATED PROPERTIES

• Acid pKa: 4.0372224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5338822
• LogD (pH = 7.4): -2.1947865
• Log P: 0.8445639
• Molar Refractivity: 70.6507 cm^3
• Polarizability: 21.126293 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%