N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-4H-1,2,4-triazol-4-amine

• ChemBase ID: 832973
• Molecular Formular: C7H11N7
• Molecular Mass: 193.20914
• Monoisotopic Mass: 193.10759339
• SMILES: n1(cnnc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nn1cnnc1)Cn1ncnc1
• InChI: InChI=1S/C7H11N7/c1-7(2-13-4-8-3-11-13)12-14-5-9-10-6-14/h3-7,12H,2H2,1H3
• InChIKey: BSJHVBWWSHOKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-4-amine
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-4H-1,2,4-triazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8882443
• LogD (pH = 7.4): -1.887966
• Log P: -1.8879625
• Molar Refractivity: 76.0366 cm^3
• Polarizability: 18.442719 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.46
• LOG S: -0.67
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4