5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 60827
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1c(n[nH]c1N)c1ccncc1
• Canonical SMILES: Nc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-1-3-9-4-2-5/h1-4H,(H3,8,10,11,12)
• InChIKey: PHYOJNNPPUPKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine; 3-(pyridin-4-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine; 5-(pyridin-4-yl)-2H-1,2,4-triazol-3-amine
• Synonyms: 5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine; 3-(pyridin-4-yl)-1H-1,2,4-triazol-5-amine; 3-Pyridin-4-yl-1H-1,2,4-triazol-5-amine; 3-(4-pyridinyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 3652-17-3
• MDL Number: MFCD00465601; MFCD01678746
• PubChem SID: 162026568
• PubChem CID: 199040

CALCULATED PROPERTIES

• Acid pKa: 10.387713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6557839
• LogD (pH = 7.4): 0.6655366
• Log P: 0.66624695
• Molar Refractivity: 56.3474 cm^3
• Polarizability: 16.76736 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.065

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%