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

• ChemBase ID: 411214
• Molecular Formular: C13H17N7S3
• Molecular Mass: 367.51598
• Monoisotopic Mass: 367.07075658
• SMILES: c1(nn(c(n1)CSc1sc(nn1)N)C(C)(C)C)c1nc(sc1)C
• Canonical SMILES: Nc1nnc(s1)SCc1nc(nn1C(C)(C)C)c1csc(n1)C
• InChI: InChI=1S/C13H17N7S3/c1-7-15-8(5-21-7)10-16-9(20(19-10)13(2,3)4)6-22-12-18-17-11(14)23-12/h5H,6H2,1-4H3,(H2,14,17)
• InChIKey: JVGURNZPPCGQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.45251
• LogD (pH = 7.4): 2.4525518
• Log P: 2.4525526
• Molar Refractivity: 118.4536 cm^3
• Polarizability: 36.01821 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.22
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5