2-methyl-5-{[3-(4H-1,2,4-triazol-4-yl)propyl]sulfanyl}-1,3,4-thiadiazole

• ChemBase ID: 534283
• Molecular Formular: C8H11N5S2
• Molecular Mass: 241.33644
• Monoisotopic Mass: 241.04558738
• SMILES: s1c(nnc1C)SCCCn1cnnc1
• Canonical SMILES: Cc1nnc(s1)SCCCn1cnnc1
• InChI: InChI=1S/C8H11N5S2/c1-7-11-12-8(15-7)14-4-2-3-13-5-9-10-6-13/h5-6H,2-4H2,1H3
• InChIKey: OODSSSIMTGJIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08620085
• LogD (pH = 7.4): 0.08647728
• Log P: 0.086480804
• Molar Refractivity: 65.1334 cm^3
• Polarizability: 23.136292 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.66
• LOG S: -1.71
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5