4-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 297533
• Molecular Formular: C10H9N7
• Molecular Mass: 227.22536
• Monoisotopic Mass: 227.09194332
• SMILES: c1cnccc1c1nc([nH]n1)Cn1cncn1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)Cn1cncn1
• InChI: InChI=1S/C10H9N7/c1-3-11-4-2-8(1)10-14-9(15-16-10)5-17-7-12-6-13-17/h1-4,6-7H,5H2,(H,14,15,16)
• InChIKey: RBVLQEBVMNFNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 4-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
• Synonyms: 4-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine; 4-[5-(1H-1,2,4-三唑-1-甲基)-1H-1,2,4-三唑-5-基]吡啶

Database IDs

• CAS Number: 477852-54-3
• MDL Number: MFCD08060950
• PubChem SID: 180683064
• PubChem CID: 2766531

CALCULATED PROPERTIES

• Acid pKa: 8.7638645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23655365
• LogD (pH = 7.4): 0.22032696
• Log P: 0.23821153
• Molar Refractivity: 84.1908 cm^3
• Polarizability: 22.932762 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A