4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239858
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: n1(c(nnc1S)c1cc(OC(C)C)ccc1)N
• Canonical SMILES: CC(Oc1cccc(c1)c1nnc(n1N)S)C
• InChI: InChI=1S/C11H14N4OS/c1-7(2)16-9-5-3-4-8(6-9)10-13-14-11(17)15(10)12/h3-7H,12H2,1-2H3,(H,14,17)
• InChIKey: MPNFDERJDRRRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(3-isopropoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[3-(propan-2-yloxy)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364343
• PubChem SID: 164295768
• PubChem CID: 16637144

CALCULATED PROPERTIES

• Acid pKa: 7.833014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3446801
• LogD (pH = 7.4): 1.2162353
• Log P: 1.3466643
• Molar Refractivity: 83.3391 cm^3
• Polarizability: 26.932863 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%