{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 713895
• Molecular Formular: C11H17N5OS
• Molecular Mass: 267.35058
• Monoisotopic Mass: 267.11538119
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nccs1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1nccs1)C
• InChI: InChI=1S/C11H17N5OS/c1-15(8-11-12-3-6-18-11)7-10-14-13-9-16(10)4-5-17-2/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: JWMXGVZHUYDMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5195098
• LogD (pH = 7.4): -0.45881116
• Log P: -0.45797974
• Molar Refractivity: 72.1869 cm^3
• Polarizability: 26.868916 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -0.94
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 7