1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-1H-1,2,3-triazole-4-carbohydrazide

• ChemBase ID: 76706
• Molecular Formular: C12H19N9O2
• Molecular Mass: 321.33836
• Monoisotopic Mass: 321.16617089
• SMILES: n1c(n2c(c(nn2)C(=O)NN)CN2CCCCCC2)c(no1)N
• Canonical SMILES: NNC(=O)c1nnn(c1CN1CCCCCC1)c1nonc1N
• InChI: InChI=1S/C12H19N9O2/c13-10-11(18-23-17-10)21-8(9(16-19-21)12(22)15-14)7-20-5-3-1-2-4-6-20/h1-7,14H2,(H2,13,17)(H,15,22)
• InChIKey: OHPLPTHDBIJJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01303880
• PubChem SID: 162041610
• PubChem CID: 2060999

CALCULATED PROPERTIES

• Acid pKa: 11.067401
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.0048852
• LogD (pH = 7.4): -0.49981308
• Log P: -0.2766295
• Molar Refractivity: 86.8284 cm^3
• Polarizability: 30.252014 Å^3
• Polar Surface Area: 154.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant