5-{[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 826441
• Molecular Formular: C12H12N6S2
• Molecular Mass: 304.39388
• Monoisotopic Mass: 304.05648641
• SMILES: s1c(nnc1N)SCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Nc1nnc(s1)SCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H12N6S2/c13-11-17-18-12(20-11)19-7-10-14-9(15-16-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,17)(H,14,15,16)
• InChIKey: CZDLGKRHQNQCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]thio}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.795472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.283053
• LogD (pH = 7.4): 2.1432822
• Log P: 2.2852323
• Molar Refractivity: 84.0901 cm^3
• Polarizability: 30.211578 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.64
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5