4-ethyl-5-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 14570
• Molecular Formular: C12H13N7S
• Molecular Mass: 287.34352
• Monoisotopic Mass: 287.09531445
• SMILES: c1(c2ccccc2)nn(nn1)Cc1n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N7S/c1-2-18-10(13-15-12(18)20)8-19-16-11(14-17-19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,20)
• InChIKey: JMBQRZWXQXCCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-[(5-phenyl-1,2,3,4-tetrazol-2-yl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 436092-66-9
• MDL Number: MFCD03117933
• PubChem SID: 160977877
• PubChem CID: 859976

CALCULATED PROPERTIES

• Acid pKa: 7.611492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.190535
• LogD (pH = 7.4): 1.9951954
• Log P: 2.193823
• Molar Refractivity: 102.8752 cm^3
• Polarizability: 29.63273 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false