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

• ChemBase ID: 76756
• Molecular Formular: C10H15N9O3
• Molecular Mass: 309.2846
• Monoisotopic Mass: 309.12978539
• SMILES: n1c(n2c(c(nn2)C(=O)NN)CN2CCOCC2)c(no1)N
• Canonical SMILES: NNC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
• InChI: InChI=1S/C10H15N9O3/c11-8-9(16-22-15-8)19-6(5-18-1-3-21-4-2-18)7(14-17-19)10(20)13-12/h1-5,12H2,(H2,11,15)(H,13,20)
• InChIKey: HXVIXDZDBSWEPM-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-carbohydrazide
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1,2,3-triazole-4-carbohydrazide
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD00759673
• PubChem SID: 162041659
• PubChem CID: 1625747

CALCULATED PROPERTIES

• Acid pKa: 11.067284
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.8460343
• LogD (pH = 7.4): -1.7908988
• Log P: -1.7900648
• Molar Refractivity: 79.1599 cm^3
• Polarizability: 27.384615 Å^3
• Polar Surface Area: 163.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant