7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

• ChemBase ID: 257254
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: c12n(nc(n1C1CC1)c1ccccc1)c(nn2)S
• Canonical SMILES: Sc1nnc2n1nc(n2C1CC1)c1ccccc1
• InChI: InChI=1S/C12H11N5S/c18-12-14-13-11-16(9-6-7-9)10(15-17(11)12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,18)
• InChIKey: NEYJMYQMDBBZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• IUPAC Traditional name: 7-cyclopropyl-6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• Synonyms: 7-cyclopropyl-6-phenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD11505384
• PubChem SID: 164313164
• PubChem CID: 39869933

CALCULATED PROPERTIES

• Acid pKa: 7.676537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5735886
• LogD (pH = 7.4): 2.3983922
• Log P: 2.5764
• Molar Refractivity: 104.3577 cm^3
• Polarizability: 27.28618 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%