2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboximidamide

• ChemBase ID: 265325
• Molecular Formular: C8H8N6
• Molecular Mass: 188.18932
• Monoisotopic Mass: 188.08104429
• SMILES: n1(c2cc(C(=N)N)ccn2)ncnc1
• Canonical SMILES: NC(=N)c1ccnc(c1)n1cncn1
• InChI: InChI=1S/C8H8N6/c9-8(10)6-1-2-12-7(3-6)14-5-11-4-13-14/h1-5H,(H3,9,10)
• InChIKey: BENYCRGHPAJJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboximidamide
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)pyridine-4-carboximidamide
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carboximidamide

Database IDs

• MDL Number: MFCD09931187
• PubChem SID: 164321235
• PubChem CID: 24692814

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7449195
• LogD (pH = 7.4): -2.6865695
• Log P: -0.33020175
• Molar Refractivity: 63.4229 cm^3
• Polarizability: 18.678297 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): -1.238

Product Information

• Purity: 95%