1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 28186
• Molecular Formular: C10H13N7O4
• Molecular Mass: 295.25472
• Monoisotopic Mass: 295.10290193
• SMILES: n1(c(c(nn1)C(=O)O)CN1CCOCC1)c1c(non1)N
• Canonical SMILES: OC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
• InChI: InChI=1S/C10H13N7O4/c11-8-9(14-21-13-8)17-6(7(10(18)19)12-15-17)5-16-1-3-20-4-2-16/h1-5H2,(H2,11,13)(H,18,19)
• InChIKey: DCJOKCMKVZQYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01414692
• PubChem SID: 160991493
• PubChem CID: 1201469

CALCULATED PROPERTIES

• Acid pKa: 2.5409396
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.2328722
• LogD (pH = 7.4): -4.152671
• Log P: -2.802713
• Molar Refractivity: 72.8536 cm^3
• Polarizability: 25.49739 Å^3
• Polar Surface Area: 145.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false