N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 578849
• Molecular Formular: C9H14N8OS
• Molecular Mass: 282.32546
• Monoisotopic Mass: 282.10112811
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C9H14N8OS/c1-5(8-14-15-9(11)19-8)12-7(18)6-4-17(3-2-10)16-13-6/h4-5H,2-3,10H2,1H3,(H2,11,15)(H,12,18)
• InChIKey: GUAUQRUFEGVOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-aminoethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.560498
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.31976
• LogD (pH = 7.4): -3.4914837
• Log P: -1.4306854
• Molar Refractivity: 82.8097 cm^3
• Polarizability: 25.759096 Å^3
• Polar Surface Area: 137.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.21
• LOG S: -0.68
• Polar Surface Area: 137.63 Å^2
• Rotatable Bonds: 5