2-methyl-6-[3-(propan-2-yl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole

• ChemBase ID: 521559
• Molecular Formular: C15H16N8S
• Molecular Mass: 340.40614
• Monoisotopic Mass: 340.12186355
• SMILES: c1(n(nc(n1)C(C)C)c1cc2sc(nc2cc1)C)Cn1nnnc1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1Cn1cnnn1)C(C)C
• InChI: InChI=1S/C15H16N8S/c1-9(2)15-18-14(7-22-8-16-20-21-22)23(19-15)11-4-5-12-13(6-11)24-10(3)17-12/h4-6,8-9H,7H2,1-3H3
• InChIKey: WFMCMWQVYFWHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(propan-2-yl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[3-isopropyl-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• Synonyms: 6-[3-isopropyl-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.525413
• LogD (pH = 7.4): 2.5293233
• Log P: 2.5293734
• Molar Refractivity: 104.3472 cm^3
• Polarizability: 35.44376 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -4.24
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4