N,4-dimethyl-4H-1,2,4-triazol-3-amine hydroiodide

• ChemBase ID: 246894
• Molecular Formular: C4H9IN4
• Molecular Mass: 240.04553
• Monoisotopic Mass: 239.98719431
• SMILES: n1(c(nnc1)NC)C.I
• Canonical SMILES: CNc1nncn1C.I
• InChI: InChI=1S/C4H8N4.HI/c1-5-4-7-6-3-8(4)2;/h3H,1-2H3,(H,5,7);1H
• InChIKey: UXSIASBIXMBFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-4H-1,2,4-triazol-3-amine hydroiodide
• IUPAC Traditional name: N,4-dimethyl-1,2,4-triazol-3-amine hydroiodide
• Synonyms: N,4-dimethyl-4H-1,2,4-triazol-3-amine hydroiodide

Database IDs

• PubChem SID: 164302804
• PubChem CID: 71758103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72817105
• LogD (pH = 7.4): -0.7250121
• Log P: -0.72497165
• Molar Refractivity: 33.7928 cm^3
• Polarizability: 11.039739 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.196

Product Information

• Purity: 95%