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

• ChemBase ID: 232362
• Molecular Formular: C14H14N4OS
• Molecular Mass: 286.35216
• Monoisotopic Mass: 286.08883209
• SMILES: c12n(c(nnc1c1c(n2)cccc1)S)CC1OCCC1
• Canonical SMILES: Sc1nnc2c(n1CC1CCCO1)nc1c2cccc1
• InChI: InChI=1S/C14H14N4OS/c20-14-17-16-12-10-5-1-2-6-11(10)15-13(12)18(14)8-9-4-3-7-19-9/h1-2,5-6,9H,3-4,7-8H2,(H,17,20)
• InChIKey: KTMDSEAEJJDMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethyl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
• IUPAC Traditional name: 4-(oxolan-2-ylmethyl)-[1,2,4]triazino[5,6-b]indole-3-thiol
• Synonyms: 1-(Tetrahydro-furan-2-ylmethyl)-1H-1,3,4,9-tetraaza-fluorene-2-thiol

Database IDs

• MDL Number: MFCD04621549
• PubChem SID: 164288272
• PubChem CID: 3581035

CALCULATED PROPERTIES

• Acid pKa: 7.9621587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2231333
• LogD (pH = 7.4): 2.123822
• Log P: 2.2245731
• Molar Refractivity: 79.3402 cm^3
• Polarizability: 31.884369 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%