3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbohydrazide

• ChemBase ID: 261435
• Molecular Formular: C10H17N5O
• Molecular Mass: 223.27488
• Monoisotopic Mass: 223.14331019
• SMILES: n12c(nnc1CCC(C2)C(=O)NN)C(C)C
• Canonical SMILES: NNC(=O)C1CCc2n(C1)c(nn2)C(C)C
• InChI: InChI=1S/C10H17N5O/c1-6(2)9-14-13-8-4-3-7(5-15(8)9)10(16)12-11/h6-7H,3-5,11H2,1-2H3,(H,12,16)
• InChIKey: KEZQEVBWFOSWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbohydrazide
• IUPAC Traditional name: 3-isopropyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbohydrazide
• Synonyms: 3-(propan-2-yl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridine-6-carbohydrazide

Database IDs

• MDL Number: MFCD14705567
• PubChem SID: 164317345
• PubChem CID: 47002142

CALCULATED PROPERTIES

• Acid pKa: 12.541177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44850582
• LogD (pH = 7.4): -0.44558322
• Log P: -0.44554293
• Molar Refractivity: 62.097 cm^3
• Polarizability: 22.859234 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.162

Product Information

• Purity: 95%