5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 496370
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: c1(c2n(ncn2)Cc2cc3c(OCO3)cc2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)c1ncnn1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C14H13N5O2S/c1-8-12(22-14(15)18-8)13-16-6-17-19(13)5-9-2-3-10-11(4-9)21-7-20-10/h2-4,6H,5,7H2,1H3,(H2,15,18)
• InChIKey: YOJZGVMABWJPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.265036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7217538
• LogD (pH = 7.4): 1.7291609
• Log P: 1.7292562
• Molar Refractivity: 103.3743 cm^3
• Polarizability: 31.07855 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.07
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3