1-(2-aminoethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 558227
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: c1(nnn(c1)CCN)C(=O)N(C1CC1)Cc1nccs1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C12H16N6OS/c13-3-5-17-7-10(15-16-17)12(19)18(9-1-2-9)8-11-14-4-6-20-11/h4,6-7,9H,1-3,5,8,13H2
• InChIKey: MKWMSPLYTKVAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1711035
• LogD (pH = 7.4): -2.3431678
• Log P: -0.17091414
• Molar Refractivity: 86.1272 cm^3
• Polarizability: 28.336756 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.35
• LOG S: -1.49
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6