4-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 31129
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(cnnc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,9H2
• InChIKey: IIPIRJPTGGFWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 4-(1,2,4-triazol-4-yl)aniline
• Synonyms: 4-[1,2,4]Triazol-4-yl-phenylamine; 4-(4H-1,2,4-triazol-4-yl)aniline

Database IDs

• CAS Number: 52761-74-7
• MDL Number: MFCD07395922
• PubChem SID: 160994436
• PubChem CID: 6492920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15278202
• LogD (pH = 7.4): -0.054379616
• Log P: -0.052967306
• Molar Refractivity: 58.923 cm^3
• Polarizability: 17.66633 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%