5-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 576089
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: c1(c2nc(n[nH]2)N)nc(nn1c1cc(c(cc1)C)C)C1CC1
• Canonical SMILES: Nc1n[nH]c(n1)c1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C15H17N7/c1-8-3-6-11(7-9(8)2)22-14(13-18-15(16)20-19-13)17-12(21-22)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3,(H3,16,18,19,20)
• InChIKey: VDLCMMCFNAAPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-1H-1,2,4-triazol-3-amine
• Synonyms: 5'-cyclopropyl-2'-(3,4-dimethylphenyl)-2H,2'H-3,3'-bi-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.346966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4648218
• LogD (pH = 7.4): 3.4643624
• Log P: 3.4648392
• Molar Refractivity: 108.2747 cm^3
• Polarizability: 31.433401 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.04
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 3