4-(5-amino-1,3,4-thiadiazol-2-yl)phenol

• ChemBase ID: 16823
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(c2sc(nn2)N)ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
• InChIKey: ZLHDTOUWXDZDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03659018
• PubChem SID: 160980130
• PubChem CID: 5422623

CALCULATED PROPERTIES

• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.210349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3247293
• LogD (pH = 7.4): 1.3181953
• Log P: 1.3248209
• Molar Refractivity: 62.6454 cm^3
• Polarizability: 19.269493 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false