4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-4H-1,2,4-triazole

• ChemBase ID: 685799
• Molecular Formular: C10H13N5S
• Molecular Mass: 235.30872
• Monoisotopic Mass: 235.08916644
• SMILES: c12=NCCCn1c(cs2)CCn1cnnc1
• Canonical SMILES: C1CN=c2n(C1)c(CCn1cnnc1)cs2
• InChI: InChI=1S/C10H13N5S/c1-3-11-10-15(4-1)9(6-16-10)2-5-14-7-12-13-8-14/h6-8H,1-5H2
• InChIKey: DUVOMNKSRFJLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,4-triazole
• Synonyms: 3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.061761
• LogD (pH = 7.4): -0.813453
• Log P: -0.69837576
• Molar Refractivity: 68.169 cm^3
• Polarizability: 24.186724 Å^3
• Polar Surface Area: 46.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.07
• LOG S: -0.87
• Polar Surface Area: 46.31 Å^2
• Rotatable Bonds: 3