N-methyl-4-phenyl-4H-1,2,4-triazol-3-amine hydroiodide

• ChemBase ID: 245650
• Molecular Formular: C9H11IN4
• Molecular Mass: 302.11491
• Monoisotopic Mass: 302.00284437
• SMILES: n1(c(nnc1)NC)c1ccccc1.I
• Canonical SMILES: CNc1nncn1c1ccccc1.I
• InChI: InChI=1S/C9H10N4.HI/c1-10-9-12-11-7-13(9)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,12);1H
• InChIKey: FHNLMRZCEVMISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144116
• PubChem SID: 164301560
• PubChem CID: 71757763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4233301
• LogD (pH = 7.4): 0.42478147
• Log P: 0.4248
• Molar Refractivity: 63.8897 cm^3
• Polarizability: 19.512604 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%