1-phenyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 235883
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(c(ncn1)N)c1ccccc1
• Canonical SMILES: Nc1ncnn1c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-8-10-6-11-12(8)7-4-2-1-3-5-7/h1-6H,(H2,9,10,11)
• InChIKey: HBSJTECSZFVCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-phenyl-1,2,4-triazol-3-amine
• Synonyms: 1-phenyl-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD16845143
• PubChem SID: 164291793
• PubChem CID: 12433689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2074522
• LogD (pH = 7.4): 1.2276053
• Log P: 1.2278687
• Molar Refractivity: 47.7675 cm^3
• Polarizability: 17.652702 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%