3-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 31130
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(c2cc(N)ccc2)cnnc1
• Canonical SMILES: Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C8H8N4/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H,9H2
• InChIKey: WPGPBPCIYBWYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)aniline
• Synonyms: 3-(4H-1,2,4-triazol-4-yl)aniline; 3-(4H-1,2,4-Triazol-4-yl)aniline; 3-[1,2,4]Triazol-4-yl-phenylamine

Database IDs

• CAS Number: 252928-92-0
• MDL Number: MFCD07395923
• PubChem SID: 160994437
• PubChem CID: 6492921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09433289
• LogD (pH = 7.4): -0.053513538
• Log P: -0.052967306
• Molar Refractivity: 58.923 cm^3
• Polarizability: 17.67154 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H8N4

DETAILS

Sigma Aldrich - CBR00123

Other Notes
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Legal Information
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