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

• ChemBase ID: 76630
• Molecular Formular: C12H17N7O2
• Molecular Mass: 291.30908
• Monoisotopic Mass: 291.14437282
• SMILES: n1nc(c(n1c1nonc1N)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nnn(c1C)c1nonc1N)N1CCCCCC1
• InChI: InChI=1S/C12H17N7O2/c1-8-9(12(20)18-6-4-2-3-5-7-18)14-17-19(8)11-10(13)15-21-16-11/h2-7H2,1H3,(H2,13,15)
• InChIKey: ROJNXRWXKXAUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01461788
• PubChem SID: 162041534
• PubChem CID: 698876

CALCULATED PROPERTIES

• Acid pKa: 12.606406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80536157
• LogD (pH = 7.4): 0.8053592
• Log P: 0.80536175
• Molar Refractivity: 78.8672 cm^3
• Polarizability: 27.220062 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant