4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine

• ChemBase ID: 76629
• Molecular Formular: C10H13N7O2
• Molecular Mass: 263.25592
• Monoisotopic Mass: 263.11307269
• SMILES: n1nc(c(n1c1nonc1N)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1C)c1nonc1N)N1CCCC1
• InChI: InChI=1S/C10H13N7O2/c1-6-7(10(18)16-4-2-3-5-16)12-15-17(6)9-8(11)13-19-14-9/h2-5H2,1H3,(H2,11,13)
• InChIKey: QRCXOPVLTRKBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• Synonyms: 4-[5-Methyl-4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine; 3-Amino-4-[5-methyl-4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD01461787
• PubChem SID: 162041533
• PubChem CID: 551154

CALCULATED PROPERTIES

• Acid pKa: 12.606406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08377579
• LogD (pH = 7.4): -0.083778135
• Log P: -0.083775595
• Molar Refractivity: 69.6652 cm^3
• Polarizability: 23.590427 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant