2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline

• ChemBase ID: 252593
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: c1(n(cnn1)C)Sc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Sc1nncn1C
• InChI: InChI=1S/C9H10N4S/c1-13-6-11-12-9(13)14-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3
• InChIKey: YLPLMOXPXOYIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
• Synonyms: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]aniline

Database IDs

• MDL Number: MFCD08444421
• PubChem SID: 164308503
• PubChem CID: 16227316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1612473
• LogD (pH = 7.4): 1.1620632
• Log P: 1.1620737
• Molar Refractivity: 60.9835 cm^3
• Polarizability: 21.813997 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.151

Product Information

• Purity: 95%