3-(benzylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 39987
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1c(n[nH]c1N)SCc1ccccc1
• Canonical SMILES: Nc1[nH]nc(n1)SCc1ccccc1
• InChI: InChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
• InChIKey: NQJATJCXKYZVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-1H-1,2,4-triazol-5-amine; 5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(benzylsulfanyl)-2H-1,2,4-triazol-3-amine; 5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 3-(Benzylsulfanyl)-1H-1,2,4-triazol-5-ylamine; 5-Benzylsulfanyl-4H-[1,2,4]triazol-3-ylamine

Database IDs

• CAS Number: 3922-47-2
• MDL Number: MFCD00141524
• PubChem SID: 161003294
• PubChem CID: 737272

CALCULATED PROPERTIES

• Acid pKa: 9.373008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6821456
• LogD (pH = 7.4): 1.6787637
• Log P: 1.6828104
• Molar Refractivity: 60.2967 cm^3
• Polarizability: 21.903147 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C; 99 - 101°C
• Hydrophobicity(logP): 1.474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%