1-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 505960
• Molecular Formular: C9H13N7
• Molecular Mass: 219.24642
• Monoisotopic Mass: 219.12324345
• SMILES: n1c(n[nH]c1CCCn1nnnc1)C1CC1
• Canonical SMILES: C(Cc1[nH]nc(n1)C1CC1)Cn1cnnn1
• InChI: InChI=1S/C9H13N7/c1(5-16-6-10-14-15-16)2-8-11-9(13-12-8)7-3-4-7/h6-7H,1-5H2,(H,11,12,13)
• InChIKey: MJRYSHWJUKEVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-1,2,3,4-tetrazole
• Synonyms: 1-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.394887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53509325
• LogD (pH = 7.4): 0.5353291
• Log P: 0.53576434
• Molar Refractivity: 71.8137 cm^3
• Polarizability: 21.08407 Å^3
• Polar Surface Area: 85.17 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: -0.78
• LOG S: -1.44
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5