4-butyl-4H-[1,2,4]triazino[5,6-b]indole-3-thiol

• ChemBase ID: 232837
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c12c(nnc(n1CCCC)S)c1c(n2)cccc1
• Canonical SMILES: CCCCn1c(S)nnc2c1nc1c2cccc1
• InChI: InChI=1S/C13H14N4S/c1-2-3-8-17-12-11(15-16-13(17)18)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H,16,18)
• InChIKey: NOFQFSIVFUHUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 4-butyl-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 4-butyl-4H-[1,2,4]triazino[5,6-b]indole-3-thiol

Database IDs

• MDL Number: MFCD04627907
• PubChem SID: 164288747
• PubChem CID: 2409007

CALCULATED PROPERTIES

• Acid pKa: 8.114287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1288683
• LogD (pH = 7.4): 3.0563486
• Log P: 3.129883
• Molar Refractivity: 74.9591 cm^3
• Polarizability: 30.107275 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%