4-[(1,2,3,4-thiatriazol-5-yl)amino]phenol

• ChemBase ID: 232813
• Molecular Formular: C7H6N4OS
• Molecular Mass: 194.21374
• Monoisotopic Mass: 194.02623183
• SMILES: n1c(snn1)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Nc1nnns1
• InChI: InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)8-7-9-10-11-13-7/h1-4,12H,(H,8,9,11)
• InChIKey: HSMPDEMRJJNQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2,3,4-thiatriazol-5-yl)amino]phenol
• IUPAC Traditional name: 4-(1,2,3,4-thiatriazol-5-ylamino)phenol
• Synonyms: 4-(1,2,3,4-thiatriazol-5-ylamino)phenol

Database IDs

• CAS Number: 23567-67-1
• MDL Number: MFCD00003131
• PubChem SID: 164288723
• PubChem CID: 5371989

CALCULATED PROPERTIES

• Acid pKa: 7.7901363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7896138
• LogD (pH = 7.4): 1.6476871
• Log P: 1.7917805
• Molar Refractivity: 50.4192 cm^3
• Polarizability: 17.831991 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%