1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 488535
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C15H21N5OS/c1-12-3-5-13(6-4-12)22-10-9-19(2)15(21)14-11-20(8-7-16)18-17-14/h3-6,11H,7-10,16H2,1-2H3
• InChIKey: WRNZLHNIXWLFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4092331
• LogD (pH = 7.4): -0.58148825
• Log P: 1.590763
• Molar Refractivity: 101.8603 cm^3
• Polarizability: 34.163925 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.01
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7