5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

• ChemBase ID: 33535
• Molecular Formular: C8H10N6O
• Molecular Mass: 206.2046
• Monoisotopic Mass: 206.09160897
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NN
• Canonical SMILES: Cc1cc(C)nc2n1nc(n2)C(=O)NN
• InChI: InChI=1S/C8H10N6O/c1-4-3-5(2)14-8(10-4)11-6(13-14)7(15)12-9/h3H,9H2,1-2H3,(H,12,15)
• InChIKey: RIGYXGFWIOEAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
• Synonyms: 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

Database IDs

• CAS Number: 350478-67-0
• MDL Number: MFCD01421500
• PubChem SID: 160996842
• PubChem CID: 609815

CALCULATED PROPERTIES

• Acid pKa: 12.427903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.059994977
• LogD (pH = 7.4): 0.060344588
• Log P: 0.060352817
• Molar Refractivity: 66.5695 cm^3
• Polarizability: 19.41567 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false