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

• ChemBase ID: 477763
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: n1(c(nc(n1)C(C)C)Cc1sc(nn1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1nnc(s1)N)C(C)C
• InChI: InChI=1S/C15H18N6OS/c1-9(2)14-17-12(8-13-18-19-15(16)23-13)21(20-14)10-6-4-5-7-11(10)22-3/h4-7,9H,8H2,1-3H3,(H2,16,19)
• InChIKey: RQLNWBMMAGALKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605301
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6708424
• LogD (pH = 7.4): 2.6708908
• Log P: 2.6708915
• Molar Refractivity: 92.0275 cm^3
• Polarizability: 33.91514 Å^3
• Polar Surface Area: 91.74 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: 2.51
• LOG S: -3.75
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5