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

• ChemBase ID: 327143
• Molecular Formular: C9H14N6S
• Molecular Mass: 238.31266
• Monoisotopic Mass: 238.10006548
• SMILES: s1c(nnc1N)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)Cc1nnc(s1)N)C
• InChI: InChI=1S/C9H14N6S/c1-5(2)3-6-11-7(13-12-6)4-8-14-15-9(10)16-8/h5H,3-4H2,1-2H3,(H2,10,15)(H,11,12,13)
• InChIKey: GHVWZTQWHJBYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.725797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3708947
• LogD (pH = 7.4): 1.3518541
• Log P: 1.3713213
• Molar Refractivity: 65.4651 cm^3
• Polarizability: 23.028803 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -1.78
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4