4-(1-methoxypropan-2-yl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol

• ChemBase ID: 233232
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c12c(nnc(n1C(COC)C)S)c1c(n2)cccc1
• Canonical SMILES: COCC(n1c(S)nnc2c1nc1c2cccc1)C
• InChI: InChI=1S/C13H14N4OS/c1-8(7-18-2)17-12-11(15-16-13(17)19)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,16,19)
• InChIKey: HTYBUNAMWGLDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methoxypropan-2-yl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 4-(1-methoxypropan-2-yl)-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 4-(2-methoxy-1-methylethyl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol

Database IDs

• MDL Number: MFCD04635908
• PubChem SID: 164289142
• PubChem CID: 3419595

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.174261
• LogD (pH = 7.4): 2.082157
• Log P: 2.1755836
• Molar Refractivity: 76.5478 cm^3
• Polarizability: 30.773537 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9990973
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%